Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 2, 2010, Pages 246-255

  Rangelov, Miroslav A ^a   Petrova, Galina P ^b   Yomtova, Vihra M ^a   Vayssilov, Georgi N ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

^b UNIVERSITY OF SOFIA   (Bulgaria)

Author keywords

Computational chemistry; Conformational search; Reaction mechanisms; Transition states

Indexed keywords

AMMONOLYSIS; AUTOMATED PROCEDURES; BASIS SETS; COMPUTATIONAL INVESTIGATION; CONFORMATIONAL FREEDOM; CONFORMATIONAL SEARCH; ENERGY DATA; ETHANEDIOL; EXPERIMENTAL VALUES; HIERARCHICAL APPROACH; INITIAL STRUCTURES; QUANTUM MECHANICAL METHOD; REACTION MECHANISM; REACTION PATHS; REACTION SYSTEM; STATISTICAL ANALYSIS; TRANSITION STATE; UNKNOWN GEOMETRY;

COMPUTATIONAL CHEMISTRY; COMPUTATIONAL GEOMETRY; CONFORMATIONS; ESTERS; ETHYLENE GLYCOL; REACTION INTERMEDIATES;

COMPUTATIONAL METHODS;

ETHYLENE GLYCOL;

AMMONOLYSIS; ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; CONFORMATIONAL TRANSITION; GEOMETRY; MATHEMATICAL MODEL; POLARIZATION; PRIORITY JOURNAL; QUANTUM MECHANICS; REACTION ANALYSIS; REACTION OPTIMIZATION; STRUCTURE ANALYSIS;

ALGORITHMS; CLUSTER ANALYSIS; COMPUTER GRAPHICS; COMPUTER SIMULATION; ELECTRONS; ESTERS; HYDROLYSIS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUATERNARY AMMONIUM COMPOUNDS; THERMODYNAMICS;

EID: 77956278300     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.07.006     Document Type: Article

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