摘要
使用Gaussian 09软件对乙酸乙酯碱性水解反应的机理进行了研究。本研究融合了本科教学中有机化学、物理化学和结构化学的相关知识,以乙酸乙酯水解机理为问题导向,阐述了研究和解决问题的思路和方法,探索了将第一性原理计算引入高等教育的方式。
The alkalescence hydrolysis reaction mechanism of ethyl acetate was investigated by using Gaussian 09 package. Based on the chemistry knowledge from organic chemistry, physical chemistry and structural chemistry in the regime of chemistries at universities, the strategy about how to resolve and analyze the mechanism has been elaborated in this paper, which is a useful exploration on introducing density-functional-theory computation into chemistry teaching at college.
引文
[1]Vollhardt, K. P.; Schore, N. E.有机化学结构与功能.第4版.戴立信,席振峰,王梅详,译.北京:化学工业出版社, 2006:699–700.
[2]邢其毅,裴伟伟,徐瑞秋,裴坚.基础有机化学(下册).第3版.北京:高等教育出版社, 2005:606–607.
[3]曾昭琼.有机化学.第4版.北京:高等教育出版社, 2004:765–766.
[4]Morriso, R. T.; Boyd, R. N.有机化学.第1版.复旦大学,译.北京:科学出版社, 1980:709–711.
[5]马志广,庞秀言.物性参数与测定.第4版.北京:化学工业出版社, 2009:52–54.
[6]马军营.信阳师范学报(自然科学版), 1998, 11(4), 417.
[7]朱艳艳,魏东辉,张文静,唐明生.大学化学, 2014, 29(4), 52.
[8]张红,霍树营,任淑霞,张春芳,王海军.实验室研究与探索, 2019.已接收.
[9]Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 09, revision D.01; Gaussian, Inc.:Wallingford, CT, 2010.
[10]Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
[11]Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.