FTIR spectra of the gas phase Cl3CD + TMA mixture have been studied at room temperature in similar to 800-4000 cm(-1) frequency domain. The formation of the H-bonded Cl3CD center dot center dot center dot TMA complex has been detected. Spectroscopic parameters of the band ascribed to the complex were evaluated. MP2 frozen core ab initio calculations have been carried out with the Pople-type 6-311++G(d,p) basis set. The equilibrium geometries and harmonic vibrational frequencies of the complex were obtained using CP-corrected gradient techniques. The "freq = anharm" option has been tested for Cl3CD monomer and Cl3CD center dot center dot center dot TMA complex to examine possible anharmonic effects on the vibrations localized on the proton donor. The effects of Darling-Dennison and Fermi resonances on the frequency of the stretching vibration of the CH proton donor were analyzed. (C) 2013 Elsevier B.V. All rights reserved.
|Журнал||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Состояние||Опубликовано - 2015|