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

Journals >Spectroscopy and Spectral Analysis >Volume 36 >Issue 8 >Page 2721 > Article

Spectroscopy and Spectral Analysis
Vol. 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、*

Author Affiliations

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

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 Copy Citation Text

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Abstract

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.

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