Conformations of Organophosphine Oxides
نویسندگان
چکیده
منابع مشابه
Conformations of Organophosphine Oxides.
The conformations of a series of organophosphine oxides, OP(CH3)2R, where R = methyl, ethyl, isopropyl, tert-butyl, vinyl, and phenyl, are predicted using the MP2/cc-pVTZ level of theory. Comparison of potential energy surfaces for rotation about P-C bonds with crystal structure data reveals a strong correlation between predicted location and energetics of minima and histograms of dihedral angl...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2015
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.5b04687