Abstract:
: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 of the structural parameters for very long chains were estimated using simple three-parameter empirical formulae. BLYP/6-311++G** calculated ν(C = C) and ν(C-C) frequencies for all-trans and all-cis polyenes containing up to 14 carbon-carbon double bonds were used to estimate these values for very long chains. Correction of raw, unscaled vibrational data was performed by comparing theoretical and experimental wavenumbers for polyenes chains containing 3 to 12 conjugated C = C units with both ends substituted by tert-butyl groups. The corrected ν(C = C) and ν(C-C) wavenumbers for all-trans molecules were used to estimate the presence of 9 - 12 C = C units in all-trans polyene pigment in red coral.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kupka T,Buczek A,Broda MA,Stachów M,Tarnowski Pdoi
10.1007/s00894-016-2969-1subject
Has Abstractpub_date
2016-05-01 00:00:00pages
101issue
5eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-2969-1journal_volume
22pub_type
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