Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid

C. Charanya; S. Sampathkrishnan; N. Balamurugan

doi:10.3964/j.issn.1000-0593(2019)03-0977-05

Journals >Spectroscopy and Spectral Analysis >Volume 39 >Issue 3 >Page 977 > Article

Spectroscopy and Spectral Analysis
Vol. 39, Issue 3, 977 (2019)

Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid

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

Author Affiliations

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

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

³Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India

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DOI: 10.3964/j.issn.1000-0593(2019)03-0977-05 Cite this Article

C. Charanya, S. Sampathkrishnan, N. Balamurugan. Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid[J]. Spectroscopy and Spectral Analysis, 2019, 39(3): 977 Copy Citation Text

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Abstract

The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis (NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3LYP/6-311++G(d,p) level.

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