Studies of molecular conformations by ultraviolet laser spectroscopy and quantum chemical calculations: inversion potentials in ground and excited singlet states of jet-cooled 1,4-dihydronaphthalene

Chakraborty, Tapas ; Del Bene, Janet E. ; Lim, Edward C. (1993) Studies of molecular conformations by ultraviolet laser spectroscopy and quantum chemical calculations: inversion potentials in ground and excited singlet states of jet-cooled 1,4-dihydronaphthalene The Journal of Chemical Physics, 98 (1). Article ID 8. ISSN 0021-9606

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Official URL: http://scitation.aip.org/content/aip/journal/jcp/9...

Related URL: http://dx.doi.org/10.1063/1.464574

Abstract

Studies of inversion potentials have been carried out for gas‐phase 1,4‐dihydronaphthalene (DHN) using ultraviolet laserspectroscopy and ab initio quantum chemical calculations. The analyses of the experimental fluorescence excitation and dispersed fluorescence spectra in a supersonic free jet indicate that the equilibrium conformation of DHN is nonplanar in both the ground and lowest excited singlet states. However, the barrier to inversion is smaller than the energy of the zero‐point vibrational level, so that DHN behaves as a quasiplanar molecule. The ground‐state structure of DHN computed at the correlated MP2/6‐31G(d) level of theory is also nonplanar, with a dihedral angle of 148° and an inversion barrier of 0.5 kcal/mol. Comparisons are made for the series 1,4‐cyclohexadiene (1,4‐dihydrobenzene), DHN, and 9,10‐dihydroanthracene.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:100598
Deposited On:06 Dec 2016 11:57
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