当前位置: X-MOL 学术J. Chin. Chem. Soc. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Hammett and Brown correlations in the structure and electronic properties of H2Si=SiHAr (Ar = p‐C6H4X; X = NH2, OH, Me, H, F, Cl, CHO, COOH, CN, NO2) molecules
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2020-03-06 , DOI: 10.1002/jccs.202000037
Simin Samavat 1 , Reza Ghiasi 2 , Bita Mohtat 1
Affiliation  

Substituent effect on the structure and electronic properties of H2Si=SiHAr (Ar = p ‐C6H4X; X = NH2, OH, Me, H, F, Cl, CHO, COOH, CN, NO2) molecules are studied at the CAM‐B3LYP/6‐311G(d,p) level of theory. Energy decomposition analysis (EDA) is used as a useful tool for illustrating the interaction between H2Si and SiHAr fragments in HArSi=SiH2 molecules. Energetic analysis reveals that the singlet state of the fragments is more stable than triplet state. Also, interactions are stronger in the presence of electron‐withdrawing groups (EWGs) in comparison to electron donating groups (EDGs). EDG and EDG effects are investigated on the stability of fragments, frontier orbital energy, distortion, HOMO–LUMO gap, electron‐donating (ω ) and electron‐accepting (ω +) powers of the studied molecules. Then, the correlations between these calculated parameters with the Hammett and Brown constants (σ p and σ p+, respectively) are provided. Also, time‐dependent density functional theory method (TD‐DFT) is employed for the determination of the strongest absorption band values (λ max,el) of these molecules. This absorption band is attributed to the HOMO →LUMO transition.

中文翻译:

H2Si = SiHAr(Ar = p-C6H4X; X = NH2,OH,Me,H,F,Cl,CHO,COOH,CN,NO2)分子的结构和电子性质的哈米特和布朗相关性

取代基对H 2 Si = SiHAr(Ar = p‐ C 6 H 4 X; X = NH 2,OH,Me,H,F,Cl,CHO,COOH,CN,NO 2)分子的结构和电子性能的影响在CAM‐B3LYP / 6‐311G(d,p)的理论水平上进行研究。能量分解分析(EDA)被用作说明HArSi = SiH 2中H 2 Si和SiHAr片段之间相互作用的有用工具分子。能量分析表明,片段的单重态比三重态更稳定。此外,与吸电子基团(EDG)相比,在存在吸电子基团(EWG)的情况下相互作用更强。EDG和EDG效果上片段的稳定性,前线轨道能量,失真,HOMO-LUMO能隙,供电子性(调查ω -和电子接受性()ω +所研究的分子)提供电源。然后,用哈米特和布朗常数这些计算出的参数之间的相关性(σ pσ p +)。另外,被用于最强吸收带值的确定(时间依赖密度泛函理论方法(TD-DFT)λ max时,EL这些分子的)。该吸收带归因于HOMO→LUMO跃迁。
更新日期:2020-03-06
down
wechat
bug