title: Monoclinic and triclinic polymorphs of 2-{5,5-dimethyl-3-[2-(2,4,6-trimethoxyphenyl)vinyl]cyclohex-2-enylidene}malononitrile-solid-state linear-polarized IR-spectroscopy, DFT calculations and vibrational analysis.
abstract: The linear-dichroic infrared (IR-LD) spectroscopy of oriented solid samples as suspension in nematic liquid crystal have been carried out for experimental IR-band assignment and structural information of 2-{5,5-dimethyl-3-[2-(2,4,6-trimethoxyphenyl)vinyl]cyclohex-2-enylidene} malononitrile polymorphs. The last data have been compared with known crystallographic ones, thus determining the validity of IR-LD spectral conclusions as well as its possibility to determination of Davydov's splitting effect and separation of pairs of maxima corresponding to non-equivalent molecules included in the unit cell of given compound. The experimental structural and spectroscopic data in our case are supported with theoretical DFT ones, obtaining both the electronic structure and vibrational frequencies in gas phase.
authors.affiliation: Sofia University "St. Kl. Ohridski", Faculty of Chemistry, 1164 Sofia, Bulgaria. BKoleva@chem.uni-sofia.bg
authors.forename: Bojidarka B
authors.initials: BB
authors.lastname: Koleva
authors.forename: Tsonko
authors.initials: T
authors.lastname: Kolev
mesh_terms: D003460:Crystallization; D018360:Crystallography, X-Ray; D003512:Cyclohexanones / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D003512:Cyclohexanones