Vibrational analysis of N-acetylthiourea
Author & Affiliation:
S. Sampath Krishnan (sambathk@svce.ac.in
Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur - 602 105 (INDIA)
R. Kumutha
Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur - 602 105 (INDIA)
N.R. Sheela
Department of Physics, Apollo Engineering College, Chennai- 602 105 (INDIA)
S. Muthu
Department of Physics, Apollo Engineering College, Chennai- 602 105 (INDIA)
Keyword:
Molecular Structure, Vibrational Spectroscopy, DFT studies-Acetylthiourea.
Issue Date:
December 2009
Abstract:
A Theoretical force field for the molecular vibration of N-acetylthiourea (C3H6N2OS) has been determined from ab initio calculation at the Density Functional Theory, using the B3LYP basic sets (6.31G). The reliability of force field is analyzed by calculating the Vibrational frequencies. The frequency calculated from the force field are utilized critically examine the experimental assignments in acetylthiourea compounds. Theoretical geometry, the calculated IR intensities are analyzed.
Pages:
691-698
ISSN:
2319-8052 (Online) - 2231-3478 (Print)
Source:
PDF:
DOI:
jusps-B
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Copy the following to cite this article:
S. S. Krishnan; R. Kumutha; N. S. ; S. Muthu, "Vibrational analysis of N-acetylthiourea", Journal of Ultra Scientist of Physical Sciences, Volume 21, Issue 3, Page Number 691-698, 2018Copy the following to cite this URL:
S. S. Krishnan; R. Kumutha; N. S. ; S. Muthu, "Vibrational analysis of N-acetylthiourea", Journal of Ultra Scientist of Physical Sciences, Volume 21, Issue 3, Page Number 691-698, 2018Available from: http://ultraphysicalsciences.org/paper/1185/
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