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An ab initio study of the reaction pathway between a mitomycin fragment model and ammonia
Author(s) -
Sapse Anne Marie,
Snyder Grace
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220728
Subject(s) - ab initio , chemistry , nucleophile , ammonia , fragment (logic) , computational chemistry , basis set , stereochemistry , organic chemistry , catalysis , density functional theory , computer science , programming language
Ab initio self‐consistent field calculatins with an STO‐6G basis set are performed in order to determine the activation energy of a nucleophilic attack by ammonia on the double bond of 2‐formyl‐4‐amino‐2‐pyrroline, a mitomycin fragment model.
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