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Semiempirical study of compounds with intramolecular OH…︁O hydrogen bonds. II. Further verification of a modified MNDO method
Author(s) -
Rodríguez Jesús
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150208
Subject(s) - mndo , intramolecular force , hydrogen bond , chemistry , computational chemistry , ab initio , proton , molecule , stereochemistry , organic chemistry , physics , quantum mechanics
In the forerunner of this article, we described a MNDO modification designed for studies of compounds with intramolecular OH…O hydrogen bonds. Here, we report the further verification of the modification by means of its application to 14 compounds not considered in its development. Comparison of the calculated structural parameters and proton transfer characteristics with available experimental or ab initio results, and with those obtained using MNDO, AM1, MNDO/H, MNDO/M, and PM3, supports the validity of the new modification for prediction of hydrogen bond characteristics. © 1994 by John Wiley & Sons, Inc.