Methyl rotor dependent vibrational interactions in toluene
نویسندگان
چکیده
منابع مشابه
Dipolar rotor-rotor interactions in a difluorobenzene molecular rotor crystal
In this paper, we characterize the rotational dynamics and observe rotor-rotor interactions within a crystalline, three-dimensional array of dipolar molecular rotors. The rotating portion of each rotor molecule consists of a dipolar fluorine-substituted phenyl group. The phenyl rotors are connected by acetylene linkages to bulky triphenyl methyl groups which are held rigid in the crystal lattic...
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Methyl benzoate is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of Methyl benzoate are calculated on different level (MP2, SCS, CCSD(T) with varying basis sets) ab initio PESs using the vibrational self-consistent field (VSCF) method and its correlation corrected extensions. Dual level schemes, ...
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9. PERFORMING OR5ANIZATION hAM4E AND ADDRESS 10. PPO.:FRAb ELEMENT PROJECT. TASK National Bureau of StandardsARAO. NTNUES Washington, DC 20234 _____________________________________N/ml -O NTRCLING DEFICE NA ME AND ADDRESS 12. REPORT DATE S. A=..r. ?search :ffice 1?182 _______ 0.?x 121 13. NUMBER OF PAGES searc:. 'ra.1 277C,: 1_____1_____ ONITORN. AGENCY NAME &ADDRESSrtl dif!@twnt from, ContriIn...
متن کاملRaman spectral evidence of methyl rotation in liquid toluene.
In order to rationalize subtle details in the liquid phase toluene Raman backscattering spectra, an analysis was performed based on a quantum-mechanical Hamiltonian operator comprising rotation of the methyl group and the angular dependence of vibrational frequencies and polarizability derivatives. The separation of the methyl torsion from the other vibrational motions appears to be necessary i...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4795439