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Theoretical calculations on σ‐systems. III. Alkyl halides and alkanes
Author(s) -
Bhattacharyya Subirnath,
Bhaumik Amiyansu
Publication year - 1972
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.560060512
Subject(s) - chemistry , coupling constant , quadrupole , halide , bond energy , alkyl , computational chemistry , spin (aerodynamics) , coupling (piping) , atomic physics , thermodynamics , molecule , physics , materials science , organic chemistry , quantum mechanics , metallurgy
Various aspects of Del Re's method, its extension and correlation with important properties such as nuclear quadrupole coupling constants and spin‐spin coupling constants are discussed. The Del Re parameters for the C–I bond have been evaluated and those for the C–F bond modified. The bond energies and the heats of formation for several σ‐systems have been calculated; the energies of a “bond‐orbital” for several alkanes have been found to be related with their ionization potentials.