Structural Investigation,Quantum Mechanical Study and Hirshfeld Surface Analysis of One Novel Adduct Based on Aminopyridinium and Biphenyl-2,4′-dicarboxylate  

作　　者：王子梁 魏林恒 李明雪 

机构地区：[1]College of Chemistry and Chemical Engineering,Henan University [2]College of Environment and Planning,Henan University

出　　处：《Chinese Journal of Structural Chemistry》2013年第5期756-762,共7页结构化学（英文）

基　　金：Supported by the Natural Science Foundation of Henan Province (No. 102300410021)

摘　　要：One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886（16）, b = 9.2886（16）, c = 16.746（6） , γ = 120°, V = 1251.2（5） 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ（MoKα） = 0.095 mm-1, F（000） = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections （Ⅰ 〉 2σ（Ⅰ））. Its electronic structure was calculated at the RHF/6-31G（d） level and a detailed analysis of intermolecular interactions was used by Hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22（8） rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via Hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886（16）, b = 9.2886（16）, c = 16.746（6） , γ = 120°, V = 1251.2（5） 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ（MoKα） = 0.095 mm-1, F（000） = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections （Ⅰ 〉 2σ（Ⅰ））. Its electronic structure was calculated at the RHF/6-31G（d） level and a detailed analysis of intermolecular interactions was used by Hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22（8） rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via Hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.

关 键 词：crystal structure QUANTUM Hirshfeld surface fingerprint plot hydrogen bond 

分 类 号：O621.25[理学—有机化学]