Premium
Electric‐field mapping of some anions and cations of adenine and guanine
Author(s) -
Mohan C. G.,
Kumar Anil,
Mishra P. C.
Publication year - 1993
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.560480404
Subject(s) - mndo , chemistry , guanine , electric field , molecular orbital , computational chemistry , hydrogen bond , field (mathematics) , molecular physics , atomic physics , molecule , organic chemistry , physics , quantum mechanics , mathematics , pure mathematics , gene , nucleotide , biochemistry
Electric‐field maps of certain anions and cations of adenine and guanine have been studied. The results are compared with those of neutral adenine and guanine. In all cases, the geometries were fully optimized using the MNDO molecular orbital method and the fields were computed using Mulliken charges. Reactivities and hydrogen‐bonding pattern predicted by electric fields, including those of cations, are in satisfactory agreement with experiment. © 1993 John Wiley & Sons, Inc.