Premium
Crystal Structure and Theoretical Calculation of 1,4‐Bis‐(1‐ferrocenesulfonyl‐2‐benzimidazolyl) Butane
Author(s) -
Yue Kefen,
Zhuo Fei,
Zhai Gaohong,
Hou Lei,
Hou Yibo,
Yin Bing,
Wang Yaoyu
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201190070
Subject(s) - chemistry , triclinic crystal system , crystal structure , crystal structure prediction , butane , crystallography , density functional theory , crystal (programming language) , molecule , computational chemistry , organic chemistry , computer science , programming language , catalysis
A N , N′ ‐bisferrocenesulfonyl bisbenzimidazole compound 1,4‐bis(1‐ferrocenesulfonyl‐2‐benzimidazolyl) butane was prepared. Its crystal structure was determined. The crystal belongs to triclinic with space group P ‐1 and a =0.87241(13) nm, b =0.97553(15) nm, c =1.4120(2) nm, and α =83.041(2) °, β =72.454(2)°, γ =69.732(2)°, the unit cell volume V =1.0746(3) nm 3 , the molecule number in one unit cell Z =1, the absorption coefficient μ =1.191 mm −1 , the calculated density D c =1.584 g/cm 3 . The theoretical investigation of the compound as a structure unit was fully optimized by B3LYP/6‐31G method in Gaussian 03 package, and the most stable structure of the compound in theory was obtained. The two results were compared. The optimized structure was in accordance with the crystal structure in the main, suggesting that the molecular geometry optimization of the structures was reliable and the calculation method used was reliable. The distribution of atomic charges and the energy, and composition of frontier molecular orbits were analyzed. Thermal analysis indicated that it is stable before melting.