Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics |
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Authors: | Maciej Szaleniec Renata Tokarz-Sobieraj Wac?aw Witko |
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Institution: | (1) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30-329 Kraków, Poland;(2) Henryk Niewodniczański Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, 31-342 Kraków, Poland |
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Abstract: | 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.
Figure Most favorite 6CHBT head to head interaction - ESP mapped to electron density surface
Dedication This paper is dedicated to the memory of Dr. Wacław Witko, who introduced us to research on mesogenic systems. |
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Keywords: | 4-(Trans-4-hexylcyclohexyl) isothiocyanatobenzene Density functional theory Infra-red Van der Waals Molecular mechanics |
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