Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase
| Autor: | S.M. Melikova, K.S. Rutkowski, Bogusława Czarnik-Matusewicz, O.V. Linok, Maria Rospenk |
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| Rok vydání: | 2015 |
| Předmět: |
Models
Molecular Proton Hydrogen Chemistry Anharmonicity Ab initio Analytical chemistry Infrared spectroscopy chemistry.chemical_element Hydrogen Bonding Atomic and Molecular Physics and Optics Analytical Chemistry Methylamines Models Chemical Ab initio quantum chemistry methods Spectroscopy Fourier Transform Infrared Chloroform Gases Fermi resonance Instrumentation Spectroscopy Basis set |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 136:95-99 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2013.10.055 |
| Popis: | FTIR spectra of the gas phase Cl 3 CD + TMA mixture have been studied at room temperature in ∼800–4000 cm −1 frequency domain. The formation of the H-bonded Cl 3 CD…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 Cl 3 CD monomer and Cl 3 CD…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. |
| Databáze: | OpenAIRE |
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