Abstract
The theoretical vibrational spectral features of 2,3,5,6 Tetrafluoro-4-pyridinecarbonitrile were explored and compared with experimental results. The geometrical parameters, vibrational wavenumbers, bonding features and Energies were calculated at the B3LYP level with the basis set 6-311++G(d,p) levels. The calculated wavenumbers, vibrational energy distribution Analysis (VEDA), potential energy distributions (PEDs), and vibrational spectra were used to suggest reliable vibrational assignments. Molecular Electrostatic Potential investigations revealed the reactive zones around the molecule. The computed HOMO-LUMO energies were -8.369 and -3.380 eV, respectively, indicating charge transfer inside the molecule. The charge transfer of charge due to intra molecule interactions has been explained using naturalbond orbital analysis. The ELF and LOL calculations were provide a visual aid for interpreting the results of electronic structure. The molecular docking approach was used to find the optimal ligand–protein orientation using the ligand 2,3,5,6 Tetrafluoro-4 pyridinecarbonitrile, which was docked with five distinct proteins. The main aim of the present study is to evaluate the biological activity of the selected compound using theoretical calculations.
Highlights
Pyridine is a heterocyclic chemical molecule that structurally similar to benzene but has a nitrogen atom in place of the C–H linkage
The main aim of the present study is to evaluate the biological activity of the selected compound using theoretical calculations
The Raman activities (Si) calculated with Gaussian ‘09 program converted to relative Raman intensities (Ii) using the following relationship derived from the intensity theory of Raman scattering [18] given by Eqn (1) as: investigations to study the biological activities of the selected compound
Summary
Pyridine is a heterocyclic chemical molecule that structurally similar to benzene but has a nitrogen atom in place of the C–H linkage. It is extremely useful since it is utilized in the production of a variety of organic products, medicines, medications, and agrochemical compounds. The title compound contains substituted pyridine and cyano (carbonitrile) group attached to the compound. These cyanopyridine derivatives play an essential role in organic chemistry, as well as medicine and pharmacology, because they have anticancer, antiarrhythmic, anticonvulsant, antiparkinsonian, and antibacterial properties [9,10,11]
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