Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
90 (1989), S. 3403-3405
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The geometry and infrared spectrum of C5 have been computed ab initio using the MP2/6-31G* theoretical model. The inner and outer bond lengths are 1.291 and 1.300 A(ring), respectively. A very intense (1243 km mol−1) ∑+u band is predicted at 2193 cm−1, while another ∑+u mode at 1368 cm−1 is found to be much less intense (64 km mol−1). The results confirm the assignment of the experimental infrared (IR) frequencies of C4 and C5 suggested by Bernholdt et al. [J. Chem. Phys. 89, 3612 (1988)].
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455846
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