Theoretical Studies on Vibrational Spectra of ClC(O)NCS

Abstract

Abstract: The optimized geometries, vibrational force fields and infrared intensities of trans and cis forms of ClC(O)NCSwere calculated by density functional theory (DFT) method with 6-31G^* basis set. The theoretical force fields of B3LYP/6-31G^* were scaled by using the scaled quantum mechanical (SQM) force field method. The scale factors were taken from the previous results of Pulay. The average deviations between the experimental and computed frequencies are 7.3 and 8.1 cm^-1 for the trans-and cis-isomers of ClC(O)NCS, respectively. The assignments of the fundamentals for the two rotational conformers of this molecule were also performed according to the potential energy distribution (PED) and the infrared intensities.

Key words: Chlorocarbonyl isothiocyanate, DFT method, Vibrational spectra, Vibrational harmonic force field, Normal coordinate analysis.

CLC Number:

O641

TrendMD:

XUE Ying, XIE Dai-Qian, YAN Guo-Sen . Theoretical Studies on Vibrational Spectra of ClC(O)NCS[J]. Chem. J. Chinese Universities, 2001, 22(7): 1189.

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Theoretical Studies on Vibrational Spectra of ClC(O)NCS

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