Vibrational frequencies and structural determination of adamantane

Vibrational frequencies and structural determination of adamantane

The normal mode frequencies and corresponding vibrational assignments of adamantane in T d symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion predicted by a group theoretical analysis....

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8), p.1895-1905
1. Verfasser: Jensen, James O
Format: Artikel
Sprache:eng
Schlagworte:
Adamantane
Adamantane - chemistry
Deuterium
Infrared spectra
Molecular Structure
Normal mode frequencies
Quantum Theory
Raman spectra
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Tricyclo(3.3.1.1. 3,7) decane
Vibrations
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Beschreibung
Zusammenfassung:The normal mode frequencies and corresponding vibrational assignments of adamantane in T d symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion predicted by a group theoretical analysis. The vibrational modes of the deuterated form of adamantane were also calculated and compared against experimental data.
ISSN:1386-1425
DOI:10.1016/j.saa.2003.09.024