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Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy

Chakraborty, S and Das, P and Das, PK (2012) Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy. In: INDIAN JOURNAL OF PHYSICS, 86 (3, SI). pp. 209-218.

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Official URL: http://dx.doi.org/10.1007/s12648-012-0042-1


We report gas phase mid-infrared spectra of 1- and 2- methyl naphthalenes at 0.2 cm(-1) resolution. Assignment of observed bands have been made using scaled quantum mechanical (SQM) calculations where the force fields rather the frequencies are scaled to find a close fit between observed and calculated bands. The structure of the molecules has been optimized using B3LYP level of theory in conjunction with standard 6-311G** basis set to obtain the harmonic frequencies. Using the force constants in Cartesian coordinates from the Gaussian output, scaled force field calculations are carried out using a modified version of the UMAT program in the QCPE package. Potential energy distributions of the normal modes obtained from such calculations helped us assign the observed bands and identify the unique features of the spectra of 1- and 2-MNs which are important for their isomeric identification.

Item Type: Journal Article
Publisher: SpringerLink
Additional Information: Copyright for this article belongs to Indian Assoc Cultivation Science
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 17 Jul 2012 11:22
Last Modified: 05 Mar 2019 06:36
URI: http://eprints.iisc.ac.in/id/eprint/44611

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