Rotational isomers of 1-methoxynaphthalene: a combined study by ultraviolet laser spectroscopy in a supersonic jet and ab initio theoretical calculation

Mahato, K. K. ; Das, A. ; Panda, A. N. ; Chakraborty, Tapas ; Sathyamurthy, N. (2002) Rotational isomers of 1-methoxynaphthalene: a combined study by ultraviolet laser spectroscopy in a supersonic jet and ab initio theoretical calculation Journal of Physical Chemistry A, 106 (50). pp. 12058-12063. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp020004l

Related URL: http://dx.doi.org/10.1021/jp020004l

Abstract

Two rotational isomers of 1-methoxynaphthalene have been identified in the collision-free environment of a supersonic jet expansion by the use of laser-induced fluorescence spectroscopy and photoionization time-of-flight mass spectrometry. In the fluorescence excitation spectra, the features corresponding to the higher-energy conformer are sensitive to conditions of the nozzle expansion, and this has been attributed to a shallow energy minimum of the conformer on the methoxy torsional potential surface. The observations are consistent with the ab initio (HF, MP2//HF, and DFT/B3LYP) theoretical results that in addition to the most stable trans planar conformation, the molecule has a second higher-energy conformer (~9 kJ/mol) in which the methoxy group is perpendicular to the plane of the naphthalene ring.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:43879
Deposited On:17 Jun 2011 06:30
Last Modified:17 Jun 2011 06:30

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