用密度泛函方法研究N_甲基吡咯烷酮与二硫化碳的反应.pdf

55 4 Vol55 4 2004 4 Journal of Chemical Industry and Engineering ( China) April 2004 N 1 2 1 王宝俊 魏贤勇 谢克昌 ( , 030024; 2 , 22 008) N ( NMP) ( CS ) N2. 2 , 4 2 ; , , 298 K 500 K . NMP , NMP , CS 2 . N O 64 2 TQ 530 A 0438- 57 ( 2004) 04- 0569- 06 STUDY ON REACTION OF NMETHYL2PYRROLIDINONE WITH CARBON DISULFIDE USING DENSITY FUNCTIONAL THEORY 1 2 1 WANG Baojun , WEI Xianyon and XIEKechan ( State Key Laboratory of Coal Science and Technologyf or Ministry of Education and Shan i Province, Taiyuan University of Technology, Taiyuan 030024, Shan i, China; 2School of Chemical Engineering , China University of Mining and Technology, Xuz hou 22 008, Jiangsu, China) Abstract Thermal reaction of Nmethyl2pyrrolidinone ( NMP) and carbon disulfide ( CS2) under elevated pressure leads to the formation of Nmethylprrolidine2thioneUsing density functional theory, two parallel paths of the reaction and related configurations of 4 transition states and 2 intermediates were determinedThe twostep reaction mechanism was suggested and the first step was confirmed to be rate determining step Based on the mechanism, the kinetic parameters were calculatedAt 298 K, the activation energy values of path and path 2were 604740 and 598 0 kJ -