HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

S. Rajesh, S. Gunasekaran, P. Rajesh
2018 International Journal of ChemTech Research  
Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana plant having with widespread medicinal use. In this work, the thermophysical properties of CBL such as, free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were estimated using density functional theory for developing use as pharmaceutical pursues. In
more » ... eutical pursues. In addition, the chemical reactivity properties including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness, and electron affinity were evaluated. It was found that, the magnitude of HOMO was -8.98 and -8.53, LUMO was 0.19, -0.31 and HOMO -LUMO gap was -9.17 and -8.22 eV of CBL and CBG, respectively. The vibrational spectrum and electronics spectrum were simulated for identification and characterization. These studies provided a proper and predictable data for further use in any chemical and pharmaceutical purpose. KEYWORDS Cannabis HOMO LUMO DFT vibrational spectrum and electronics spectrum
doi:10.20902/ijctr.2018.110714 fatcat:3aa3hmoqrbabdbfy4ovxzbsyaq