Matrix-isolation FTIR spectroscopy of benzil: Probing the flexibility of the C-C torsional coordinate

Journal of Physical Chemistry A

Volumn 108, Issue 40, 2004, Pages 8256-8263

  Lopes, S ^a   Gomez Zavaglia A ^a,b   Lapinski, L ^c   Chattopadhyay, N ^d   Fausto, R ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^c INSTITUTE OF PHYSICS   (Poland)

^d JADAVPUR UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CONFORMATIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

BENZIL; DENSITY FUNCTIONAL THEORY (DFT); DIHEDRAL ANGLES; TORSIONAL COORDINATES;

AROMATIC COMPOUNDS;

EID: 6344220195     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047116s     Document Type: Article

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73. Benzil is also known as bibenzoyl, dibenzoyl, diphenylethanedione, diphenylglyoxal, 1,2-diphenylethane-1,2-dione, 1.2-diphenylethanedione, and diphenyl-α,β-diketone.
74. To do this calculation on the basis of the classical model described above in this paper, it is necessary to replace |α| in eq 1 by μ, where μ is the dipole moment. (Note that because of the symmetry of the molecule the alignment of the dipole moment is always the same.)
75. The results given in Figure 6 were obtained with the smaller 6-31G(d,p) basis set; however, the spectra obtained with this basis set and with the larger 6-311++G(d,p) basis set for the minimum-energy conformation were found to be practically equal; the same can be expected to occur for other conformations.
76. Data referring to other spectral regions not shown in Figure 7 are provided as Supporting Information, Figure SI.