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Hydrogen bonding in 1‐fluoroacetic acid rotamers
Author(s) -
Bak B.,
Lund P. A.
Publication year - 2009
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.560090836
Subject(s) - conformational isomerism , dipole , ab initio , chemistry , computational chemistry , debye , hydrogen bond , ab initio quantum chemistry methods , atomic physics , crystallography , physics , molecule , organic chemistry
Ab initio LCAO‐MO‐SCF calculations of the energies and dipolc moments of four possible 1‐fluoroacetic acid rotamers have tentatively been performed on a 7 s ,3 p basis contracted to 4 s , 2 p . In spite of the obvious limitations of the method, the results are qualitatively in agreement with earlier experiments. In order of increasing magnitude the total energies are ‐ 326.10564 a.u., ‐ 326.10231 a.u., ‐ 326.09890 a.u., and ‐ 326.08294 a.u. In the same sequence the calculated dipole moments in debye units are 3.32, 0.74, 3.26, and 5.40.