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

K. K. Mahato, A. Das, A. N. Panda, Tapas Chakraborty, N. Sathyamurthy

Research output: Contribution to journalArticle

9 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)12058-12063
Number of pages6
JournalJournal of Physical Chemistry A
Volume106
Issue number50
DOIs
Publication statusPublished - 19-12-2002

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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