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

8 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

Fingerprint

Ultraviolet lasers
Laser spectroscopy
ultraviolet spectroscopy
Ultraviolet spectroscopy
ultraviolet lasers
laser spectroscopy
Isomers
isomers
Photoionization
Fluorescence spectroscopy
Discrete Fourier transforms
Mass spectrometry
Conformations
Nozzles
expansion
Fluorescence
naphthalene
laser induced fluorescence
nozzles
Molecules

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

@article{83057a0f184b42e59ab6b18675dce3af,
title = "Rotational isomers of 1-methoxynaphthalene: A combined study by ultraviolet laser spectroscopy in a supersonic jet and ab initio theoretical calculation",
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.",
author = "Mahato, {K. K.} and A. Das and Panda, {A. N.} and Tapas Chakraborty and N. Sathyamurthy",
year = "2002",
month = "12",
day = "19",
doi = "10.1021/jp020004l",
language = "English",
volume = "106",
pages = "12058--12063",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "50",

}

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.

In: Journal of Physical Chemistry A, Vol. 106, No. 50, 19.12.2002, p. 12058-12063.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Rotational isomers of 1-methoxynaphthalene

T2 - A combined study by ultraviolet laser spectroscopy in a supersonic jet and ab initio theoretical calculation

AU - Mahato, K. K.

AU - Das, A.

AU - Panda, A. N.

AU - Chakraborty, Tapas

AU - Sathyamurthy, N.

PY - 2002/12/19

Y1 - 2002/12/19

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037137669&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037137669&partnerID=8YFLogxK

U2 - 10.1021/jp020004l

DO - 10.1021/jp020004l

M3 - Article

AN - SCOPUS:0037137669

VL - 106

SP - 12058

EP - 12063

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 50

ER -