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Title: Infrared and Raman spectra, DFT-calculations and spectral assignments of germacyclohexane

Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15 kJ·mol{sup -1} higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.
Authors:
; ; ;  [1] ; ;  [2]
  1. Faculty of Physics, Vilnius University, Sauletekio av. 9, block 3, Vilnius, LT-10222 (Lithuania)
  2. Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States)
Publication Date:
OSTI Identifier:
22391287
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; APPROXIMATIONS; ATOMS; CARBON; CYCLOHEXANE; DENSITY FUNCTIONAL METHOD; DEPOLARIZATION; FORMATION HEAT; INFRARED SPECTRA; LIQUIDS; RAMAN SPECTRA; SOLIDS; VAPORS