Journal of Molecular Modeling

, Volume 15, Issue 8, pp 935–943

Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics


    • Institute of Catalysis and Surface ChemistryPolish Academy of Sciences
  • Renata Tokarz-Sobieraj
    • Institute of Catalysis and Surface ChemistryPolish Academy of Sciences
  • Wacław Witko
    • Henryk Niewodniczański Institute of Nuclear PhysicsPolish Academy of Sciences
Original Paper

DOI: 10.1007/s00894-008-0450-5

Cite this article as:
Szaleniec, M., Tokarz-Sobieraj, R. & Witko, W. J Mol Model (2009) 15: 935. doi:10.1007/s00894-008-0450-5


The mesogenic species 4-(4-hexylcyclohexyl) isothiocyanatobenzene (6CHBT) was studied with density functional theory and molecular mechanics in order to investigate the molecular properties, interactions between dimers and to interpret the IR spectrum. Two types of calculations were performed for model systems containing single and double molecules of 6CHBT. Calculations (involving conformation analysis) for isolated species indicated that the trans isomer, in the equatorial–equatorial conformation, is the most energetically stable. The 6CHBT molecule is polar, with a rather high (4.43 D) dipole moment with negatively charged isothiocyanato (NCS) ligand. The dimer–dimer interaction energies show that the head-to-head configuration (where van der Waals attraction forces play the major role) is the most energetically stable. Vibrational analysis provided detailed assignment of the experimental infra-red (IR) spectrum.

Most favorite 6CHBT head to head interaction - ESP mapped to electron density surface


4-(Trans-4-hexylcyclohexyl) isothiocyanatobenzene Density functional theory Infra-red Van der Waals Molecular mechanics

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© Springer-Verlag 2009