Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate

C. Charanya; S. Sampathkrishnan; N. Balamurugan

doi:10.3964/j.issn.1000-0593(2016)08-2721-04

Spectroscopy and Spectral Analysis, Volume. 36, Issue 8, 2721(2016)

Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate

C. Charanya¹, S. Sampathkrishnan², and N. Balamurugan^3、*

¹Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamilnadu, India

²Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamilnadu, India

³Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamilnadu, India

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The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate (LAO) have been recorded and analyzed. The fundamental vibrational wave numbers intensities of vibrational bands and optimized geometrical parameters of the compound were evaluated using DFT (B3LYP) method with 6-31+G(d,p) basis set. Natural Bond Orbital (NBO) and Natural Population Analysis (NPA) analysis for the LAO compound was carried out. Mulliken population analyses on atomic charges were also calculated.

Keywords

DFT LAO NBO NCA

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C. Charanya, S. Sampathkrishnan, N. Balamurugan. Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate[J]. Spectroscopy and Spectral Analysis, 2016, 36(8): 2721

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Paper Information

Received: Aug. 31, 2015

Accepted: --

Published Online: Dec. 23, 2016

The Author Email: Balamurugan N. (n_rishibalaa@yahoo.co.in)

DOI:10.3964/j.issn.1000-0593(2016)08-2721-04

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