Crystal Structure and Theoretical Calculation of 1,4-Bis- （1-ferrocenesulfonyl-2-benzimidazolyl） Butane  

作　　者：Yue Kefen Zhuo Fei Zhai Gaohong Hou Lei Lei Yibo Yin Bin Wang Yaoyu 

机构地区：[1]Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, Shaanxi Key Laboratory of Physico-lnorganic Chemistry, College of Chemistry and Materials Science, Northwest University, Xi'an, Shaanxi 710069, China

出　　处：《Chinese Journal of Chemistry》2011年第2期223-228,共6页中国化学（英文版）

基　　金：Project supported by the Natural Science Foundation of Shaanxi Province （No. 2010JM2019）, the Postdoctoral Science Foundation of Northwest University （No. BK08008）, the National Science Fund for Fostering Talents in Basic Science （No. J0830417）, and the State Key Program of National Natural Science of China （No. 20931005）.

摘　　要：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） rim, and α= 83.041（2）°, β= 72.454（2）°,γy= 69.732（2）°, the unit cell volume V= 1.0746（3） nm3, the molecule number in one unit cell Z= 1, the absorption coefficient u= 1.191 mm 1, the calculated density Dc= 1.584 g/cm3. 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.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） rim, and α= 83.041（2）°, β= 72.454（2）°,γy= 69.732（2）°, the unit cell volume V= 1.0746（3） nm3, the molecule number in one unit cell Z= 1, the absorption coefficient u= 1.191 mm 1, the calculated density Dc= 1.584 g/cm3. 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.

关 键 词：1 4-bis（l-ferrocenesulfonyl-2-benzimidazolyl）butane crystal structure quantum chemistry therrnochemistry 

分 类 号：TQ163[化学工程—高温制品工业] TQ463.4