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Self‐consistent field calculations on 2‐aminomethyl‐3‐carboxymethyl pyrrole, a substrate analog of PBG deaminase evidence of intramolecular hydrogen bonding
Author(s) -
Sapse A. M.,
Russell C. S.,
Snyder G.
Publication year - 1981
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.560200706
Subject(s) - intramolecular force , chemistry , hydrogen bond , pyrrole , ab initio , computational chemistry , ab initio quantum chemistry methods , substituent , crystallography , stereochemistry , molecule , organic chemistry
Ab‐initio self‐consistent field calculations are undertaken in order to investigate the possibilities for intramolecular hydrogen bonding in 2‐aminomethyl‐3‐carboxymethyl pyrrole, an analog of porphobilinogen. The structure which features a hydrogen bond between the carboxyl hydrogen and the nitrogen of the aminomethyl substituent shows a decrease in energy of 4 kcal/mol compared to the most stable structure which does not exhibit such bonds.