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An MNDO study of substituent effects on the electronic structure and geometry in the ionization of CH 3 R compounds (R = H, F, Cl, OH, SH, NH 2 )
Author(s) -
Hrušá Jan,
Tkaczyk Martin
Publication year - 1990
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.1290040603
Subject(s) - mndo , chemistry , ionization , fragmentation (computing) , substituent , ionization energy , computational chemistry , ion , bond length , photoionization , molecular geometry , stereochemistry , molecule , organic chemistry , computer science , operating system
MNDO calculations on compounds CH 3 R (where R H, F, Cl, OH, SH, NH 2 ) enable qualitative correlations to be made between the changes in bond length during ionization and the observed fragmentation of the ion formed. The relatively simple, semi‐empirical MNDO method gives data adequate for the calculation of the geometries and energies involved.