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<p>Computational and spectroscopy study of melatonin</p><p> </p>

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Title Statement <p>Computational and spectroscopy study of melatonin</p><p> </p>
 
Added Entry - Uncontrolled Name OMER, REBAZ ANWAR; koya university
Koparir, Pelin ; Institute of Forensics, Department of Chemistry, Malatya, Turkey
Ahmed, Lana ; Department of Physics, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region, F.R. Iraq
Koparir, Metin ; Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkey
Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkiye
 
Uncontrolled Index Term Melatonin, Density Functional Theory (DFT), Hartree-Fock (HF), UV-Vis, ESP, thermodynamic
 
Summary, etc. <p>Hartree-Fock (HF) and Density Functional Theory (DFT) play an important role in computational quantum theory especially in physical chemistry. Melatonin is a hormone produced naturally by the pineal gland that prevents the production of melanin. It is believed to be involved in regulating the reproductive cycle. The energy bandgaps for melatonin structure have been calculated using DFT and HF method at different basis sets. The bond length, bond angle, and dihedral angles for the melatonin compound have been described. The atomic orbital (GIAO), <sup>1</sup>H and <sup>13</sup>C NMR chemical shifts of the title compound in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d,p) basis set. Using the PCM model, the electronic absorption spectra have been determined using the TD-DFT method based on the B3LYP/6-311G(d,p) level optimized structure in different solvents (DMSO, ethanol, aniline, chloroform, THF, and diethyl ether), the maximum wavelength has been observed in DMSO solvent. Frontier molecular orbitals (FMOs), Molecular electrostatic potential (MEP) surfaces, and thermodynamic parameters have been described for melatonin molecule.</p><p class="Default"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-06-30 14:47:49
 
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http://op.niscair.res.in/index.php/IJCB/article/view/40996
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 5 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCB/article/download/40996/465528797
http://op.niscair.res.in/index.php/IJCB/article/download/40996/465528798
http://op.niscair.res.in/index.php/IJCB/article/download/40996/465528799
 
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