Molecular aspect of the even–odd effect in cyanobiphenyls (nCB): Theoretical studies of the molecular geometrical conformation and optical anisotropy. I. n≤6
- 1 July 1984
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (1) , 344-348
- https://doi.org/10.1063/1.447311
Abstract
We report some theoretical calculations related to the conformation of 4‐n alkyl‐4′‐cyanobiphenyls (n≤6), performed by means of a quantum mechanical approach and classical electrostatic chemical bond method. The main results of this study are (i) the planarity of the cyanobiphenyl skeleton, and (ii) a strong intramolecular perturbation of the conformational order of the alkyl tail were trans form is largely favored. Such a perturbation is expected to vanish for n≥6.Keywords
This publication has 25 references indexed in Scilit:
- Molecular polarizabilities calculated with a modified dipole interactionChemical Physics, 1981
- Ab initiocalculations of Raman intensities; analysis of the bond polarizability approach and the atom dipole interaction modelMolecular Physics, 1981
- Polar bonds and polarizability in conformational energy calculations: Application of a polarization model to alkyl halidesThe Journal of Chemical Physics, 1980
- Molecular electrostatics. Quantitative prediction of molecular electrooptical properties. Application to alkanes and alkyl chloridesThe Journal of Physical Chemistry, 1978
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO methodJournal of the American Chemical Society, 1975
- On the product rotational state distribution in exoergic atom—diatomic molecule reactionsChemical Physics Letters, 1973
- Success of the PCILO method and failure of the CNDO/2 method for predicting conformations in some conjugated systemsChemical Physics Letters, 1973
- NMR Study of ganglion‐blocking and curare‐like dimethoniums conformation in aqueous solutionsFEBS Letters, 1972
- Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilitiesJournal of the American Chemical Society, 1972
- Complexes with six-membered chelate rings. II. Proton magnetic resonance study of trimethylenediamine, some methyl-substituted derivatives, and their complexes with platinum(II) and palladium(II)Inorganic Chemistry, 1970