Comparative analysis of linear and non-linear transition state of hydrogen transfer reaction between benzoyl type radicals with skipped alkadienes
作者： Dandan Song , Bo Wu , Biyun Huang , Yun Zhang , Hong Huang
DOI: 10.1016/J.COMPTC.2016.01.021
关键词:
摘要: Abstract Traditional linear transition states have been extensively investigated, and many models used to study them. However, few studies described the detailed mechanism of nonlinear states. This paper describes a system analyze The hydrogen abstraction reaction is simplest atom transfer reaction, this was generate state. We distortion/interaction model bond-energy–bond-order method probe differences between also investigated whether flexible rigid structures an effect on energies. Based quantum chemical study, we obtained relevant energies factors for four reactions studied. results showed that distortion energy activation barrier state are much higher than those corresponding reactions. It concluded structure has late state, while early believe different from traditional
sci-hub.se 参考文章(25)
W. Arthur Green, Industrial Photoinitiators: A Technical Guide ,(2010)
Chan-Kyung Kim, Ik-Choon Lee, Chang-Hyun Song, Geometries and Energies of S$_N$2 Transition States$^\dag$ Bulletin of The Korean Chemical Society. ,vol. 7, pp. 391- 395 ,(1986)
Yasuyuki Ishikawa, Meng-Sheng Liao, Carlos R. Cabrera, A theory-guided design of bimetallic nanoparticle catalysts for fuel cell applications Theoretical and Computational Chemistry. ,vol. 15, pp. 325- 365 ,(2004) , 10.1016/S1380-7323(04)80024-4
G. Ye, F. Courtecuisse, X. Allonas, C. Ley, C. Croutxe-Barghorn, P. Raja, Phil Taylor, Gwenaelle Bescond, Photoassisted oxypolymerization of alkyd resins: Kinetics and mechanisms Progress in Organic Coatings. ,vol. 73, pp. 366- 373 ,(2012) , 10.1016/J.PORGCOAT.2011.03.015
K. Black, P. Liu, L. Xu, C. Doubleday, K. N. Houk, Dynamics, transition states, and timing of bond formation in Diels–Alder reactions Proceedings of the National Academy of Sciences of the United States of America. ,vol. 109, pp. 12860- 12865 ,(2012) , 10.1073/PNAS.1209316109
A.K. Chandra, V.Sreedhara Rao, An examination of the BEBO model with the results of ab initio calculations of a reaction series principles and practice of constraint programming. ,vol. 187, pp. 297- 303 ,(1994) , 10.1016/0301-0104(94)89012-9
Daniel H. Ess, K. N. Houk, Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models Journal of the American Chemical Society. ,vol. 130, pp. 10187- 10198 ,(2008) , 10.1021/JA800009Z
Jiulin Du, Transition state theory: A generalization to nonequilibrium systems with power-law distributions Physica A-statistical Mechanics and Its Applications. ,vol. 391, pp. 1718- 1728 ,(2012) , 10.1016/J.PHYSA.2011.11.009
M. G. Evans, M. Polanyi, Some applications of the transition state method to the calculation of reaction velocities, especially in solution Transactions of The Faraday Society. ,vol. 31, pp. 875- 894 ,(1935) , 10.1039/TF9353100875
Lilin Lu, Hui Hu, Hua Hou, Baoshan Wang, An improved B3LYP method in the calculation of organic thermochemistry and reactivity Computational and Theoretical Chemistry. ,vol. 1015, pp. 64- 71 ,(2013) , 10.1016/J.COMPTC.2013.04.009