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Reaction field effects on the electronic structure of carbon radical and ionic centers
Author(s) -
Karelson Mati,
Tamm Toomas,
Katritzky Alan R.,
Szafran Miroslaw,
Zerner Michael C.
Publication year - 1990
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.560370102
Subject(s) - mndo , solvation , ionic bonding , dipole , chemistry , solvent effects , solvent , electronic structure , molecule , chemical physics , dielectric , computational chemistry , field (mathematics) , carbon fibers , atomic physics , materials science , ion , organic chemistry , physics , mathematics , optoelectronics , composite number , pure mathematics , composite material
We examine solvent effects on carbon radical and ionic centers of HCXY by including a self‐consistent reaction‐field into the AM 1 and MNDO electronic structure models to mimic dielectric effects. We find that such concepts as merostability are principally solvent effects, and that, as expected, molecules with large dipoles or with charge assymmetry are stabilized more by solvent than those with atoms that are more electrically neutral. Of some importance in this study is the finding that conformation is also dependent on solvation and that change in geometry must be considered if an accurate estimate is to be made of energy differences such as those examined in the calculations of merostabilization.