THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS
作者： JINXIA LIANG , BINJU WANG , ZEXING CAO
DOI: 10.1142/S021963361350017X
关键词: Computational chemistry 、 Decarboxylation 、 Organic chemistry 、 Chemistry 、 Science, technology and society 、 Physical organic chemistry 、 Acid catalyzed 、 Hydrolysis 、 Carboxylic acid 、 Formamide 、 Pyrrole
摘要: Ministry of Science and Technology [2011CB808504, 2012CB214900]; National Foundation China [21133007]
xmu.edu.cn参考文章(56)
Y. Akamatsu, D.B. Ma, T. Higuchi, M. Shimada, A novel enzymatic decarboxylation of oxalic acid by the lignin peroxidase system of white-rot fungusPhanerochaete chrysosporium FEBS Letters. ,vol. 269, pp. 261- 263 ,(1990) , 10.1016/0014-5793(90)81169-O
Scott O. C. Mundle, Ronald Kluger, Decarboxylation via addition of water to a carboxyl group: acid catalysis of pyrrole-2-carboxylic acid. Journal of the American Chemical Society. ,vol. 131, pp. 11674- 11675 ,(2009) , 10.1021/JA905196N
Ronald. Kluger, Thiamin diphosphate: a mechanistic update on enzymic and nonenzymic catalysis of decarboxylation Chemical Reviews. ,vol. 87, pp. 863- 876 ,(1987) , 10.1021/CR00081A001
XIAORAN CAO, CHENGBU LIU, YONGJUN LIU, THEORETICAL STUDIES ON THE MECHANISM OF CYCLIC NUCLEOTIDE MONOPHOSPHATE HYDROLYSIS WITHIN PHOSPHODIESTERASES Journal of Theoretical and Computational Chemistry. ,vol. 11, pp. 573- 586 ,(2012) , 10.1142/S021963361250037X
Guillermina Estiu, Kenneth M. Merz, The hydrolysis of amides and the proficiency of amidohydrolases. The burden borne by kw. Journal of Physical Chemistry B. ,vol. 111, pp. 6507- 6519 ,(2007) , 10.1021/JP0677086
Jennifer L. Przybylski, Stacey D. Wetmore, Designing an appropriate computational model for DNA nucleoside hydrolysis: a case study of 2'-deoxyuridine. Journal of Physical Chemistry B. ,vol. 113, pp. 6533- 6542 ,(2009) , 10.1021/JP810472Q
Cornelius E. Klots, Solubility of protons in water The Journal of Physical Chemistry. ,vol. 85, pp. 3585- 3588 ,(1981) , 10.1021/J150624A013
Junming Ho, Andreas Klamt, Michelle L. Coote, Comment on the correct use of continuum solvent models. Journal of Physical Chemistry A. ,vol. 114, pp. 13442- 13444 ,(2010) , 10.1021/JP107136J
Xin Chen, Colleen K. Regan, Stephen L. Craig, Elizabeth H. Krenske, K. N. Houk, William L. Jorgensen, John I. Brauman, Steric and Solvation Effects in Ionic SN2 Reactions Journal of the American Chemical Society. ,vol. 131, pp. 16162- 16170 ,(2009) , 10.1021/JA9053459
D. S. Kemp, Daniel D. Cox, Kenneth G. Paul, Physical organic chemistry of benzisoxazoles. IV. Origins and catalytic nature of the solvent rate acceleration for the decarboxylation of 3-carboxybenzisoxazoles Journal of the American Chemical Society. ,vol. 97, pp. 7312- 7318 ,(1975) , 10.1021/JA00858A018