Vibrational spectroscopic and computational study of 1-methyl-1,4-diazacycloheptane

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Vibrational spectroscopic and computational study of 1-methyl-1,4-diazacycloheptane

Author:

C. YOHANNAN PANICKER1, HEMA TRESA VARGHESE2, M.LAILA3, AJIL.K.ANTONY4, P.L.ANTO4, and K.RAJU3

Affiliation:

¹Department of Physics, TKM College of Arts and Science, Kollam, Kerala (INDIA)
²Department of Physics, Fatima Mata Natinal College, Kollam, Kerala (INDIA)
³Department of Physics, University College, Trivandrum, Kerala (INDIA)
⁴Department of Physics, St. Thomas's College, Thrissur, Kerala (INDIA)

Keyword:

DFT calculations, IR, Raman, cycloheptane

Issue Date:

April 2012

Abstract:

IR and Raman spectra of 1-methyl-1,4-diazacycloheptane were recorded and analyzed. Using Gaussian03 set of quantum chemistry codes, the vibrational wavenumbers and corresponding vibrational assignments were examined theoretically. The results indicate that the B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers. The predicted infrared intensities and Raman activities are reported.

Pages:

ISSN:

2319-8052 (Online) - 2231-3478 (Print)

Source:

Vol.24 - No.1

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C. YOHANNAN PANICKER1, HEMA TRESA VARGHESE2, M.LAILA3, AJIL.K.ANTONY4, P.L.ANTO4, and K.RAJU3, "Vibrational spectroscopic and computational study of 1-methyl-1,4-diazacycloheptane", Journal of Ultra Scientist of Physical Sciences, Volume 24, Issue 1, Page Number , 2016

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Available from: http://ultraphysicalsciences.org/paper/501/

This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License