Experimental and theoretical vibrational study of bis(N, N-dimethylthiocarbamoylthio)acetic acid

Panče Naumov; Seik Weng Ng

doi:10.1016/S1386-1425(00)00473-X

Experimental and theoretical vibrational study of bis(N, N-dimethylthiocarbamoylthio)acetic acid

Panče Naumov, Seik Weng Ng

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Harmonic vibrational analysis at HF/3-21G level is performed on the ab initio optimized molecular structure of bis(N, N-dimethylthiocarbamoylthio)acetic acid, and the outcome used in assigning the infrared spectrum of the acid. The calculated spectrum compares well with the experimental solid-state FT IR spectrum recorded at 298 and at 77 K.

Original language	English (US)
Article number	3047
Pages (from-to)	1289-1294
Number of pages	6
Journal	Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
Volume	57
Issue number	6
DOIs	https://doi.org/10.1016/S1386-1425(00)00473-X
State	Published - 2001

Keywords

Ab initio
Acetic acids
FT IR spectra
Thiocarbamoylthioacetic acids

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/S1386-1425(00)00473-X

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title = "Experimental and theoretical vibrational study of bis(N, N-dimethylthiocarbamoylthio)acetic acid",

abstract = "Harmonic vibrational analysis at HF/3-21G level is performed on the ab initio optimized molecular structure of bis(N, N-dimethylthiocarbamoylthio)acetic acid, and the outcome used in assigning the infrared spectrum of the acid. The calculated spectrum compares well with the experimental solid-state FT IR spectrum recorded at 298 and at 77 K.",

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AU - Naumov, Panče

AU - Ng, Seik Weng

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N2 - Harmonic vibrational analysis at HF/3-21G level is performed on the ab initio optimized molecular structure of bis(N, N-dimethylthiocarbamoylthio)acetic acid, and the outcome used in assigning the infrared spectrum of the acid. The calculated spectrum compares well with the experimental solid-state FT IR spectrum recorded at 298 and at 77 K.

AB - Harmonic vibrational analysis at HF/3-21G level is performed on the ab initio optimized molecular structure of bis(N, N-dimethylthiocarbamoylthio)acetic acid, and the outcome used in assigning the infrared spectrum of the acid. The calculated spectrum compares well with the experimental solid-state FT IR spectrum recorded at 298 and at 77 K.

KW - Ab initio

KW - Acetic acids

KW - FT IR spectra

KW - Thiocarbamoylthioacetic acids

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JF - Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy

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Experimental and theoretical vibrational study of bis(N, N-dimethylthiocarbamoylthio)acetic acid

Abstract

Keywords

ASJC Scopus subject areas

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