DFT studies on the structural and vibrational properties of polyenes
نویسندگان
چکیده
منابع مشابه
DFT studies on the structural and vibrational properties of polyenes
Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G** calculated structural parameters resulting from a systematic increase in polyene size (chains containing 2 to 14 C = C units). The limiting values...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2016
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-016-2969-1