Investigation of 4′- n-alkyl-4-cyanobiphenyls structure features by IR spectroscopy methods

Investigation of 4′- n-alkyl-4-cyanobiphenyls structure features by IR spectroscopy methods

With the use of IR spectroscopy methods (experiment and theory), we investigated the features of structure and intermolecular interaction in the homological rows of 4′- n-alkyl-4-cyanobiphenyls (hereafter nCB, where n is the number of carbon atoms in alkyl group (AG)). We measured the IR absorbance...

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Bibliographic Details
Published in:Journal of molecular structure Vol. 744; pp. 425 - 432
Main Authors: Babkov, L.M., Gnatyuk, I.I., Trukhachev, S.V.
Format: Journal Article
Language:English
Published: Elsevier B.V 03-06-2005
Subjects:
Conformational composition
Conformer
Intermolecular interaction
IR spectrum
Normal vibration
Phase transition
Simulation
Structure
Intermolecular interaction
Normal vibration
Simulation
Conformational composition
IR spectrum
Conformer
Structure
Phase transition
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Summary:With the use of IR spectroscopy methods (experiment and theory), we investigated the features of structure and intermolecular interaction in the homological rows of 4′- n-alkyl-4-cyanobiphenyls (hereafter nCB, where n is the number of carbon atoms in alkyl group (AG)). We measured the IR absorbance spectra of the samples of nCB ( n=2, 4, 5, 8, 9) in the 400–4000 cm −1 frequency region in the 26–100 °C temperature range for solid crystal (SC), liquid crystal (LC), and isotropic liquid (IL). We performed theoretical simulation of the IR spectra of the nCB molecules ( n=1–9) with taking into account their conformational mobility. We performed the analysis of the measured spectra with taking into account available X-ray data concerning intermolecular interaction in these substances. On the basis of theoretical modeling, we presented the interpretation of the existing data. We found conformational inhomogeneity of the samples in various phase states and estimated the influence of intermolecular interaction as a structure-forming factor.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2005.01.035