付义乐 Likes:

Affiliation of Author(s):

化学与化工学院

Journal:

Journal of Molecular Structure

Key Words:

中文关键字：TD-DFT;X射线衍射;红外光谱;氢核磁共振;紫外-可见光谱;苯乙烯半菁染料，英文关键字：1, 3-dimethyl-2-[4-chloro-styryl]-benzimidazolium

Abstract:

1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide (1) was synthesized and characterized by X-ray diffraction, 1H NMR, MS, IR, UV-vis spectra and elemental analysis. The crystals are monoclinic, space group P21/c, with a = 12.507(3) Å, b = 7.3259(19) Å, c = 36.705(9) Å, V = 3358.9(15) Å3, and Z = 4 (at 296(2) K). Crystal stacking scheme indicates the face-to-face π…π aromatic stacking interactions. Molecular geometries, frequencies, IR, 1H NMR and UV-vis were calculated at DFT/TD-DFT level using two hybrid exchange-correlation functionals, B3LYP and PBE1PBE. The stability of the molecule arising from hyperconjugative interaction and charge delocalization had been analyzed using natural bond orbital (NBO) analysis. These calculations on (1) provide deep insight into its electronic structure and properties.

Note:

SCI

Co-author:

L.Y.Wang,Q.Liu,X.Wang,X.H.Zhang,G.H

First Author:

fuyile

Indexed by:

Journal paper

Volume:

卷：

Issue:

期：1007

Page Number:

页：275-281

Translation or Not:

no

Date of Publication:

2012-01-01