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Tailored Rapid Recognizer and Adsorbent of Ultra-trace Hg2+ with Novel Benzothiazol-group Decorated Covalent Organic Polymers J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Liyuan Ma, Xilang Jin, Zhao Cheng, Xiao Li, Yuchen He, Xuehao Ma, Liu Ding, Haozhe Wang, Zhifeng Deng, Weixing Chen
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Exploration of structural, relaxor behavior and energy storage performance of Bi(Mg2/3Ta1/3)O3 modified BaTiO3 J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 S. Sahoo, T. Badapanda, D. Kumar, S.K. Rout, J. Ray, S.N. Tripathy
The effect of Bi(MgTa)O (BMT) on the structural, dielectric, and ferroelectric performance of BaTiO (BT) has been discussed in the manuscript. The (1-x)BaTiO-xBi(MgTa)O(0.05≤x≤0.15) compounds are prepared using the mixed oxide route. X-ray diffraction spectroscopy is used to analyze the structure, followed by Rietveld refinement of the XRD patterns and Raman spectroscopy. The structural analysis emphasizes
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Synthesis, characterization, DFT, antibacterial, ADME-T properties, and molecular docking of new N-functionalized thiazolidinones J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Rabah Boudissa, Abdelmadjid Benmohammed, Nadjib Chafai, Amel Boudechicha, Nawel Rekiba, Hafida Lagraa, Mahdi Achour, Omar Khoumeri, Ayada Djafri, Thierry Terme, Patrice Vanelle
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Colloid and nanoparticle-driven phase behavior in weakly perturbed nematic liquid crystals J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Arbresha Hölbl, Kaushik Pal, Irfan Ahmad, Hatem Mohammed A Asiri, Samo Kralj
We study theoretically weakly colloidal particle or nano-particle perturbed nematic liquid crystal (LC) order. We consider cases where the particles are essentially homogeneously dispersed in LC matrix. A mesoscopic Landau-de Gennes approach is used where we focus on the temperature variations in the amplitude order parameter field for different particle volume concentrations . In the dilute regime
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Novel Copper(II) Phthalocyanines as Semiconductor Layer in Organic Field Effect Transistors: Synthesis and Investigation of Electrical Properties J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Sevde Demir, Semih Akbay, Betül Canımkurbey, Fatma Yuksel
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Synthesis of a New Hydrazone-based Schiff Base: Spectroscopy, Single Crystal, DNA Binding and Theoretical Studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Khurram Shahzad Munawar, Saqib Ali, Iqra Shafiq, Muhammad Ashfaq, Muhammad Nawaz Tahir, Saadia Haq, Norah Alhokbany, Sarfraz Ahmed
A new thiosemicarbazide-based Schiff base was synthesized from thiosemicarbazide and 2,3-dihydroxybenzaldehyde. The prepared thiosemicarbazone was characterized by elemental (CHN), FT-IR, H and C NMR techniques. Furthermore, the molecular structure was probed using the single-crystal X-ray diffraction (SC-XRD) technique, which confirmed the enol tautomeric form with two independent molecules in asymmetric
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Novel fluorescence sensing of D-A type imidazole derivatives to Fe3+ and its application on rewritable paper J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Weijun Li, Guangsheng Dong, Haiyang Wang, Jin Liu, Jianai Chen, Yujie Dong, Cheng Zhang
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Synthesis, molecular self-assembly and anti-carcinogenic study of 2-pyridone molecules J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Lalhruai Zela, Esther Laltlanmawii, Biki Hazarika, Zothan Siama, Ramesh Kataria, Nachimuthu Senthil Kumar, Balkaran S. Sran, Ved Prakash Singh
Self-assembling features of 2-pyridone derivatives were observed with multiple graph sets. experiments showed promising cytotoxic effects against A549 cells.
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Cu/Fe-MOFs based on mixed ligands: synthesis, crystal structure and electrocatalytic hydrogen evolution performance J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Xuejiao Sun, Lei Yang, Peng Chen, Dongmei Li, Zhongzhen Tian
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Exploring the potential of new boron-phosphate bioactive glass doped with lanthanum and zinc oxides for bone regeneration: In vitro study J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Hani Elgharbawy, O.M. Hemeda, A.M.A. Henaish
In this study a bioactive glass based on both HBO and PO doped with ZnO, different LaO and amount of CdCO were synthesized by melting quenching method and characterized via XRD, FTIR, visible UV spectroscopy, SEM and EDX before and after immersion in SBF solution for 7 and 14 days. The aim of this paper is to study the bioactivity of the bioactive glass with composition (54-X) HBO + 39.98 ZnO + 0.02
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Synthesis, Characterization, and Exploration of Supramolecular Assembly in a 4-Aminophenazone Derivative: A Comprehensive Study Including Hirshfeld Surface Analysis, Computational Investigation, and Molecular Docking J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Muhammad Nawaz Tahir, Zahid Rashid, Khurram Shahzad Munawar, Muhammad Ashfaq, Akbar Sultan, Mohammad Shahidul Islam, Chin Hung Lai
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Did the first two Argentine flags of Macha and Ayohuma wave together? J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Rosana M. Romano, A. Lorena Picone, Erika M. Valdivia Lozada, Carlos O. Della Védova
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pH response mechanism of bifunctional fluorescent carbon quantum dots and application in cancer detection and bioself-targeting imaging J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-09 Xiaoyan Hu, Yafei Zhang, Hao Li, Jun Cao, Jiaqi Pan, Chaorong Li, Yingying Zheng
The development of fluorescent probes suitable for lysosome visualisation as well as real-time tracking is crucial because lysosomes play a crucial role in numerous metabolic activities and diseases. In this paper, nitrogen-doped carbon quantum dots (NCQDs) enriched with a large number of hydroxyl, amino, and carboxyl groups were prepared by a simple solvothermal method using tartaric acid and 4-aminosalicylic
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Adsorption of PO43−, Cd(II), Pb(II), Cu(II), As(III), and As(V) using the La-based and Modified La-based Metal–Organic Framework Materials J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Zhilin Ke, Zhao Chen, Yu Xiao, Fushun Tang, Shuhua Zhang
Metal–organic framework (MOF) materials are novel adsorption materials for water treatment. In this study, ({[La(HDHTPA)(HO)]·4HO}, HDHTPA denotes 2,5-dihydroxyterephthalic acid) was synthesized by a hydrothermal method. The material had a strong water stability, but its adsorption performance was weak and its processability was poor. , with good processability, was obtained using a potassium permanganate
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Fluorine Doping Induced Fluorescence Emission Redshift of CDs J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Jianen Zhang, Li Guan, Tao Luo, Tao Yin, Weicai Shi, Xiaojie Ren, Youshi Lan, Fenghe Wang, Xu Li
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Predictive models on potential energies of zeolite ZK-5 using bond weighted information entropy measures J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Pancras Peter, Joseph Clement
Zeolites are hydrated aluminosilicate mineral characterised by a uniform pore structure. Zeolite ZK-5 or framework was synthesized due to it's important physicochemical characteristics. So far, computational material development has improved efficiency by identifying novel zeolites with desirable properties including system equilibrium and stability. Topological indices, which characterise zolite's
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Development of an antifungal drug loaded spinel ferrite nanocarrier with enhanced antifungal activity and superior anticancer effect against human lung carcinoma cells J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Moupiya Ghosh, Samir Mandal, Chandan Ghorui, Susomoy Datta, Anindya Roy, Anindita Roy, Subhendu Chakrabarty, Soumyadeep Mitra, Amlan Das, Anil Kumar Chaudhary, Swapan Kumar Pradhan
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Biogenic synthesis of Mn3O4 NPs using Phyllanthus emblica leaf extract for electrochemical sensing of urea J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Jagdish Prasad Prajapati, Pooja Singh, Kshitij RB Singh, Jay Singh, Sadhucharan Mallick, Ravindra Pratap Singh
Green synthesis integrates green chemistry, environmental remediation, and nanotechnology, focusing on biogenic manganese oxide nanoparticles. This method promotes advanced techniques for human health and safety by minimizing the use of chemical reagents. Herein leaf extract was used for producing biogenic manganese oxide nanoparticles (B-MnO NPs), which serve as a reducing, capping, and stabilizing
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Evaluation of antioxidant, antimicrobial, enzyme inhibition activity, and cell viability capacity of Hypericum heterophyllum Vent., an endemic species in Turkey's Flora J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-08 Nuraniye Eruygur, Esra Uçar, Burak Tüzün, Mehmet Ataş, Merve İnanır, Ahmet Demirbaş, Halil Bal, Belgin Coşge Şenkal, Tansu Uskutoğlu
The aim of this study was determined the antioxidant, antimicrobial, enzyme inhibition activity, and cell viability capacity of (endemic species in the Flora of Turkey) extracts. methanolic extract was used in this study. plants collected at the beginning of flowering and during full flowering. P content was determined with calorimetrically in spectrophotometer. K, CA, Mg, Fe, Mn, Zn and Cu was determined
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Design, spectral, antibacterial and in-silico studies of new thiosemicarbazones and semicarbazones derived from symmetrical chalcones J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Nikita Sharma, Naveen Dhingra, Har Lal Singh
A series of new Schiff bases of semicarbazones and thiosemicarbazones have been derived from the symmetrical chalcones. Various physicochemical and spectroscopic methods (UV, IR, H, and C NMR) were used to fully describe the newly synthesized compounds. Schiff base derivatives were screened against bacterial strains and The DFT approach was also used to analyze some descriptors alike chemical potential(µ)
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A study on microwave synthesis of unique Zn1-3xCuxCexCrxO nanoparticles with efficient photocatalytic reactivity under visible sunlight irradiation. J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 P. Rajalakshmi, S. Vijayan, M. Amirtharaj
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First principles study on electronic, optical and catalytic properties of designed Zr-doped structures based on Hf2CO2 J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Shiquan Feng, Jianling Zhao, Yang Yang, Luogang Xie, Xiaodong Li, Xuerui Cheng, Zheng Wang, Yongfu Liang
In following Figure, we presented the side view, top view structure, the band structure and the electronic localization function of HfZrCO bilayers. Compared with HfZrCO monolayer, its band gap is narrowed, but still larger than the span from oxidation potential to reduction potential of water splitting (1.23 eV). From Figure (c), it can be seen that the valence band maximum (VBM) and conduction band
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Synthesis, molecular modeling, DFT studies, and EPR analysis of 1,4-dihydropyridines as potential calcium channel blockers J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Ebru Koçak Aslan, Kevin Lam, Cagatay Dengiz, Katrin Denzinger, Isık Yesim Dicle Erdamar, Sun Huang, Gerald W. Zamponi, Gerhard Wolber, Miyase Gözde Gündüz
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Potassium Persulfate-Glucose Mediated Synthesis of 3,3′-Bis(indolyl)methanes from Arylacetic acid and Indoles in Water J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Harish K Indurthi, Samarpita Das, Pallavi Saha, Saurabh N Koli, Deepak K Sharma
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N-Benzoyl-morpholine-4-carbothioamides: Crystal structures, Hirshfeld surface analysis, and Density functional theory calculations J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Hamid Aziz, Aamer Saeed, Jim Simpson, Tuncer Hökelek, Erum Jabeen, Sher Wali Khan
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Conjugate and Regiochemical Addition of Aminoazoles to 2-(4-(2,2-Dicyanovinyl)phenoxy)-N-phenylacetamide affording fused pyrimidines linked to phenoxy-N-arylacetamide: Antibacterial activity, molecular docking, and DNA binding studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Reham E. Abdelwahab, Mohamed A. Ragheb, Ahmed H.M. Elwahy, Ismail A. Abdelhamid, Amr M. Abdelmoniem
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Molecular docking, ADME-Tox, DFT and molecular dynamics simulation of butyroyl glucopyranoside derivatives against DNA gyrase inhibitors as antimicrobial agents J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Nasrin Akter, Lotfi Bourougaa, Mebarka Ouassaf, Ripon C. Bhowmic, Kabir M. Uddin, Ajmal R. Bhat, Sumeer Ahmed, Sarkar M.A. Kawsar
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IMesCuCl/TBHP system for aqueous oxidative amidation: Synthesis of new amide derivatives as EGFR targeting anti-breast cancer agents and computational studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Ravikumar Reddy Sagam, Mohammad Azam, Saud I. Al-Resayes, Devendar Banothu, Satheesh Kumar Nukala, Narasimha Swamy Thirukovela
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Crystal structure of lead(II) with the flavonoid morin elucidating evidence of the “inert pair effect” as well as a computational study J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-07 Hillary K. Tanui, Nnaemeka Nnaji, Selwyn F. Mapolie, Ahmed A. Hussein, Robert C. Luckay
The synthesis and structure of a lead(II) complex of the flavonoid morin is hereby reported. This is the first example of a Pb(II) complex depicting an active inert pair effect with a flavonoid (morin). The complex has an orthorhombic structure with space group P222. The complex shows a distorted square-based pyramidal coordination geometry. The average metal ion to donor atom coordination bond length
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Synthesis, characterization and biological evaluation of some new 2-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]-1-(4-substituted) ethanone derivatives J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 S.H. Sukanya, Talavara Venkatesh, Itte Pushpavathi, Muthipeedika Nibin Joy
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A turn-on fluorescent probe based on benzothiazole for H2S detection and its multiple applications in water samples and food spoilage J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Wenjuan Cai, Leilei Sun, Tian Xin, Yayi Tu, Guanming Liao, Gang Liu, Shouzhi Pu, Congbin Fan
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Synthesis, Crystal structure investigation and computational studies binding of (7S,8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1,6-dimethyl-7,8-dihydroisoquinoline-4-carbonitrile with Monoamine Oxidase B J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Etify A. Bakhite, Subramani Karthikeyan, Atazaz Ahsin, Islam S. Marae, Abdu E. Abdel-Rahman, Suzan Abuelhasan, Mohamed A. Gad, Shaaban K. Mohamed, Hatem A. Abuelizz, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri
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Study of Molecular Interaction in Aqueous Sucrose in the GHz Region Using Time Domain Reflectometry (TDR) J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Ravikant R. Karale, Savita Kamble, Suad Alwaleedy, Komal B. Kabara, Pallavi Narwade, Saeed Mohammed Al-Hamdani, Ashok C. Kumbharkhane, Arvind V. Sarode
Static permittivity (ε’) and dielectric loss (ε”) of aqueous sucrose as the function of frequency at different concentration and temperatures.
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Naphthalene-based symmetrical liquid crystalline dimers: Synthesis, characterization, mesomorphic behaviour and DFT studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Mahima Rabari, A.K. Prajapati
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Terminal Methylene Biphenyl Derived Coumarin Schiff Base-Esters: Synthesis, Mesomorphic Behaviour and DFT Investigations J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Rina Soni, Kiran J. Nakum, Kanu D. Katariya, Shady Nada, Mohamed Hagar, Tanveer A. Wani
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Novel 1,3,4-thiadiazol derivatives including α-lipoic acid: Synthesis, characterization, and antioxidant properties J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Temel Kan BAKIR, Mohammed Ali Abraheem ASHWEEQI, Halit MUĞLU
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Defective MIL-53(Al)-NH2: A bifunctional Lewis-Brønsted acid catalyst for efficient 5-HMF production from glucose J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Mengjiao Yu, Xiong-Fei Zhang, Siting Yang, Yunhua Bai, Zhongguo Wang, Jianfeng Yao
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Acidification of La doped C3N4 for photocatalytic degradation of tetracycline J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-06 Guanzhi Lin, Xinyang Xu, Yu Huang, Xi Chen, Youwei Yi, Mingchuan Zhang, Yinghua Li
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Trinuclear nickel (II) string complexes and copper (II) coordination polymer with pyrazine modulated unsymmetrical dipyridylamino ligand: Synthesis, structure and bioactivity properties with molecular docking J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Rayyat Huseyn Ismayilov, Fuad Famil Valiyev, Dilgam Babir Tagiyev, You Song, Ajdar Akber Medjidov, Perizad Amrulla Fatullayeva, Burak Tüzün, Parham Taslimi, Chi-How Peng, Su-Ying Chien, Gene-Hsiang Lee, Shie-Ming Peng
The unsymmetrical pyrazine-modulated ligand, N-(pyridine-2-yl)pyrazin-2-amine (Hppza) (), its straight chain copper (II) coordination polymer [Cu(Hppza)(NO)] () and trinickel string complexes [Ni(µ-ppza)Cl] () and [Ni(µ-ppza)(NCS)] () have been successfully synthesized and structurally characterized. The activities of ligands and their metal complexes against various proteins were compared with theoretical
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The influence of naturally occurring flavonoids, chalcones and statins on the activity of voltage-gated potassium channels Kv1.3 and viability of Kv1.3 channel-expressing cancer cells J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Andrzej Teisseyre, Kamila Środa-Pomianek, Anna Palko-Łabuz
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Synthesis and antibacterial activities of novel hybrid molecules based on benzothiazole, benzimidazole, benzoxazole, and pyrimidine derivatives, each connected to N-arylacetamide and benzoate groups J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Ahmed H.M. Elwahy, Hadeel F. Hammad, Nada S. Ibrahim, Hamdan A.S. Al-Shamiri, Ahmed F. Darweesh, Ismail A. Abdelhamid
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Investigating structural dynamics and sensing capabilities: Spectroscopic and DFT analysis of novel AIEE active deferasirox based organic sensor J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Sania, Mohammed A. Assiri, Sanwa Rafique, Hasher Irshad, Zulfiqar Ali Khan, Farhan A. Khan, Sohail Anjum Shahzad
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Structure, dielectric, and energy storage properties of perovskite CaTiO3 ceramic synthesized using the natural calcium from Pensi shell (Corbicula moltkiana) waste J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Tio Putra Wendari, Muhammad Ali Akbar, Adelia Filza Izzati, Hanif Haidar, Alfir Rizki, Zulhadjri, Syukri Arief, Nandang Mufti, Graeme R. Blake
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A lysosome-targeted fluorescent probe for pH sensing and it's applications in food analysis and bioimaging J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-05 Qian Wang, Mengyi Shen, Mengpei Xie, Qian Zhang, Qi Qiang, Hui Guo, Weifang Luo, Yuping Tang
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In vitro Anti-Helicobacter pylori, Anti-urease and Anti-gastric Cancer Activities of Novel Hydrazones J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Zahra Maryam, Betül Kaya, Hayrani Eren Bostancı, Dursun Kısa, İsmail Çelik, Ulviye Acar Çevik, Zafer Asım Kaplancıklı
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The effect of ligand/ metal-ligand ratio on the structural architectures of five different 1D zinc(II) coordination polymers with pyridyl derivative ligands J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Juan Song, Miao Wu, Yun-Long Zhou, Ling-Xia Jin, Yan-Hong Gao, Hui-Ping Dai
Five new Zn(II) complexes were constructed, which exhibit one-dimensional wave chain structure, one-dimensional ladder chain structure, one-dimensional V-shaped chain structure, one-dimensional linear chain structure and one-dimensional A-shaped chain structure, respectively.The structure differences of 1–5 show that ligand including auxiliary ligand and metal-ligand ratio have important influence
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Exploring the physicochemical properties of a new mixed halide 1D hybrid material Zn(C2H8N2)Br1.41Cl0.59 with a non-centrosymmetric structure: Promising material for nonlinear applications J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Marwa Abid Derbel, Noureddine Mhadhbi, Mohamed Hamdi, Walid Rekik, Houcine Naïli
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Analysis on the interaction of coumarin isomers with human serum albumin in the presence of cisplatin J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Hongtian Yang, Liang Xu, Yuanhao Liang, Yuan Chen, Yancheng Li, Xiaoying Fan, Yufeng Liu
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Biocompatible citrate-cysteine complexes of manganese as effective antioxidants: Experimental and computational studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Saeedeh Khadivi-Derakhshan, Mahtab Pirouzmand, Mehdi D. Esrafili, Jafar Soleymani
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Two novel multifunctional chromic compounds: Synthesis, photochromism, ammonia sensing, and anion sensing J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-04 Jingying Chu, Yuling Mao, Xinyue Ma, Baili Zhu, Miao Li, Yimeng Zheng, Minghui Zuo, Shuxin Cui
Two new chromic compounds named {[(4-BCBPY)(HIPA)]·HO} () and {[Zn(IPA)(4-BCBPY)]·2HO} () were synthesized from 1, 1 '-bis (4-cyanobenzyl)-4, 4′-bipyridinium and 1, 3-phthalic acid. Compound showed a color change from orange to brown under light irradiation, and the compound showed a color change from yellow to green. The two compounds were used as fluorescence sensors for the detection of CrO. It
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Design, synthesis and computational study of benzimidazole derivatives as potential anti-SARS-CoV-2 agents J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 Mokaddas Flora Ananta, Poushali Saha, Fahad Imtiaz Rahman, Sabiha Enam Spriha, A.K. Azad Chowdhury, S.M. Abdur Rahman
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Behavior analyses of chromium into LiZnNbO4 host through optical spectroscopy and X-ray diffraction J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 Greice K.B. da Costa, Ada López, Sandra Pedro, Lilian Sosman
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Rare Earth Metal Oxide Nanoparticle-Infused Polymer Nanocomposites for Enhanced Supercapacitor Electrodes J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 Yash Senjaliya, Nisha Oad, Subhendu Chakroborty, Brijesh Tripathi, Prakash Chandra, Pankaj Kumar Tripathi, Ankur Solanki, Ibrahim A. Darwish, Sheetal Rawat, Arundhati Barik, Rahul Kapadia, Nidhi Asthana
The contemporary energy shortage has spurred scientists to explore other options. In this regard, there's significant interest in utilizing electrochemical energy sources for converting and storing energy. Here, a fresh endeavor involves utilizing a set of semiconducting rare earth GdO/conducting polymers (CP) (CP= polypyrrole, polyindole) for energy storage purposes. The synthesis method involves
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Efficiency of alcohol and ester-imidazole in preventing mild steel corrosion: An integrated approach combining experimental and computational studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 Selma Lamghafri, Walid Daoudi, Abdelmalik El Aatiaoui, Omar Dagdag, Hansang Kim, Avni Berisha, W.B.Wan Nik, Ahmad J. Obaidullah, Krishna Kumar Yadav, Abdelkader Zarrouk, Abdellatif Lamhamdi
In the present work, the two imidazopyridine derivatives namely ethyl 6,8-dibromoimidazo [1,2-a] pyridine-2-carboxylate (ES-IMD) and (5-methylimidazo [1,2-a] pyridine-2-yl) methanol (OL-IMD) were presented as powerful anti-polarizing agent for steel surface in aggressive system related to the obtained results in experimental and computational methods. H NMR and mass spectrometry (MS) were used to confirm
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Synthesis, Molecular structure, Experimental and Computational studies, Nonlinear Optical Properties of Amaranth dye doped L-Lysine Sulphate (ALLS) Semiorganic Crystal J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 S. Pachaiyappan, P. Kumaresan, J. Logeswari, T. Kamatchi, V. Vetrivelan, S. Nithyanantham
A polycrystals of amaranth dye-doped L-lysine sulphate (ALLS) was synthesized and fabricated as a single crystal utilizing the solution-based growth approach and confirmed the orthorhombic structure through XRay diffraction anlaysis. The ALLS molecule was optimized in Gaussian 09W utilizing the density functional theory (LANL2DZ/DFT) basis. Along with PED, the Fourier transform infrared (FTIR) spectroscopy
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Synthesis of novel cyanopyridine compounds as potential EGFR inhibitors targeting A549 and PC3 cancer cell lines: In vitro, In vivo and ADME pharmacokinetics studies J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-03 Elsayed H. Eltamany, Shrouk M. Shaban, Ahmed T.A. Boraei, Emad M.A. Gad, Mohamed S. Nafie
Developing new leads for fighting cancer is a challenge for organic and medicinal chemists; hence, new functionalized pyridines have been synthesized via several transformations, including new amide bond formation, cyclization, and hydrazone synthesis. Aminolysis of the ethyl ester with benzylamine affords the benzyl amide . Hydrazinolysis of the ester afforded hydrazide . Hydrazide used as precursor
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System energy and band gap prediction of titanium dioxide based on machine learning J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-02 Shengbin Chen, Wenming Zhang, Rui Luo, Yidong Zhao, Yang Yang, Bing Zhang, Qiang Lu, Bin Hu
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X-ray diffraction, structural analysis, quantum reactivity studies, molecular interactions, spectroscopic insights and antiepileptic activities of [Cu(C7N4H8O2)2(NO3)(H2O)2]NO3 hybrid material by molecular docking J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-02 Wijdene Nbili, Rawlings A. Timothy, Gaddafi I. Abubakar, Hitler Louis, Werner Kamisky, Chérif Ben Nasr, Kamel Kaabi
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Influence of phytic acid on corrosion behavior and charge-discharge processes of Pb-2%In alloy anode for lead-acid battery applications J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-02 Hany M. Abd El-Lateef, Mahmoud Elrouby, Hoda Abdel Shafy Shilkamy
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Sodium fluoride-assisted, solvent-controlled regioselective synthesis of 2-substituted and 1,2-disubstituted benzimidazoles with diverse substituents, and unveiling mechanistic insights J. Mol. Struct. (IF 3.8) Pub Date : 2024-03-02 C.G. Arya, Munugala Chandrakanth, K. Fabitha, Neethu Mariam Thomas, Bhargava Sai Allaka, Srinivas Basavoju, Sonyanaik Banoth, Janardhan Banothu
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