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Crystal structure, Hirshfeld surfaces and energy frameworks of 5,10,15,20-tetrakis (4-ethylphenyl) porphyrin
Chemical Data Collections Pub Date : 2021-01-21 , DOI: 10.1016/j.cdc.2021.100649
Angie P. Tamayo-Carreño , Fabian Espitia-Almeida , Carlos Díaz-Uribe , William Vallejo , Arnold R. Romero-Bohorquez , Robert A. Toro-Hernández , J.A. Henao

A novel porphyrin based on 5,10,15,20-tetrakis(4-ethylphenyl) porphyrin (TEPP) was analyzed by X-ray diffraction techniques. This compound crystallizes as a bright purple block in the monoclinic system, space group P21/n, with a = 10.4224 (12) Å, b = 9.5711 (9) Å, c = 21.2750 (2) Å, β = 102.488 (11) °, V = 2072.1 (4) Å3 and Z = 2. The refinement converged to R1(F) = 0.0675, wR2(F2) = 0.2605 and S = 1.050. The supramolecular packing array involves N–H···N hydrogen bonds, H···π and π···π interactions. Hirshfeld surface analysis revealed that the H···H (70.0%) interactions have a major contribution to the molecular surface. The energy frameworks were computed using the basis set B3LYP/6–31G(d,p) and, using this model the electrostatic, polarization, dispersion and repulsion energies were determined, as well as the interaction energies for all molecular units within of a sphere 3.8 Å around the central molecule. The dispersion energy (E'dis =-225.7 kJ/mol) framework is dominant over the electrostatic energy ((E'ele=-35.5 kJ/mol) framework.



中文翻译:

5,10,15,20-四(4-乙基苯基)卟啉的晶体结构,Hirshfeld表面和能构

通过X射线衍射技术分析了一种基于5,10,15,20-四(4-乙基苯基)卟啉(TEPP)的新型卟啉。该化合物在单斜晶系空间群P2 1 / n中结晶为亮紫色块,a  = 10.4224(12)Å,b  = 9.5711(9)Å,c  = 21.2750(2)Å,β= 102.488(11 )°,V  = 2072.1(4)3ž  = 2。细化会聚至R 1(F)= 0.0675,WR 2(F 2)= 0.2605和小号 = 1.050。超分子堆积阵列涉及N–H ··· N个氢键,H ··· π和π ···π相互作用。Hirshfeld表面分析表明,H ··· H(70.0%)相互作用对分子表面起主要作用。使用基集B3LYP / 6–31G(d,p)计算能量框架,并使用该模型确定静电,极化,色散和排斥能,以及球内所有分子单元的相互作用能中心分子周围3.8Å。该分散体的能量(E ' DIS = -225.7千焦/摩尔)框架是通过静电能量((E显性' ELE = -35.5千焦/摩尔)框架。

更新日期:2021-02-01
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