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<p><strong>Spectroscopic characterization and Electronic structure of</strong> <strong>Linagliptin</strong><strong> by DFT analysis method</strong></p><p> </p>

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Title Statement <p><strong>Spectroscopic characterization and Electronic structure of</strong> <strong>Linagliptin</strong><strong> by DFT analysis method</strong></p><p> </p>
 
Added Entry - Uncontrolled Name B, VIJAYAKUMAR ; SNS College of Engineering
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Uncontrolled Index Term Theoretical & Quantum Chemistry
Linagliptin (LGP); DFT study; FT-IR, FT-Raman, and electronic spectra; NBO and NLO analysis; thermodynamic properties
 
Summary, etc. <p>Linagliptin (LGP) is the one of the most important drug in type 2 diabetes. In this compound</p> <p>to study on the spectroscopic and electronic behavior by the quantum mechanical method. The optimized molecular structure, electronic properties, dipole moment, rotational constants and important thermodynamic parameters of LGP molecule are computed and compared using HF (Hartree-Fock) and DFT( Density Functional  Theory )  methods with 6-311++G (d,p) basis sets. Spectroscopic characterization of experimental FT-IR and Raman frequencies are compared with the calculated scaled vibrational frequencies and also compared theoretical and experimental obtained wavelengths of maximum absorption (λmax) of LGP in different solvents of water, ethanol, and methanol are calculated by the TD-DFT method. The various types of intra-molecular interactions such as conjugative, hyper conjugative and other structural effects are analyzed in Natural bonds orbital of LGP. The relationship between linear polarizability (α) and refractive index (n) was used to describe the polarization behavior of LGP in a different solvent. The electronic charge density at different positions and reactivity descriptors of LGP are used in identifying the site of drug interaction. The various intra-molecular interactions were explained in terms of HOMO and LUMO energies. Mulliken charges and thermodynamic properties of LGP are discussed.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-09-22 11:53:15
 
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http://op.niscair.res.in/index.php/IJCA/article/view/44138
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 9 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/44138/465540861
http://op.niscair.res.in/index.php/IJCA/article/download/44138/465541559
http://op.niscair.res.in/index.php/IJCA/article/download/44138/465541562
 
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