| 光谱学与光谱分析 |
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| Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of 2-[(2, 3-Dimethylphenyl) Amino] Benzoic Acid |
| N. Balamurugan1*, S. Sampathkrishnan2, C. Charanya3 |
1. Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamil Nadu, India
2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105 Tamil Nadu, India
3. Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India |
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Abstract The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid (DMPABA) compound have been recorded in the region 4 000～400 cm-1. The molecular structure, vibrational wavenumbers were calculated using DFT (B3LYP) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The Geometrical structure, vibrational frequencies, corresponding vibrational assignments of 2-[(2,3-dimethylphenyl)amino]benzoic acid (DMPABA) have been investigated experimentally and theoretically using Gaussian03 software package. The detailed Molecular orbital calculation such as Natural Bond Orbitals (NBO), Natural Population Analysis (NPA) and Mulliken analysis of atomic charges is also calculated.
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Received: 2015-07-03
Accepted: 2015-11-08
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Corresponding Authors:
N. Balamurugan
E-mail: n_rishibalaa@yahoo.co.in
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