alexa Abstract | Experimental IR, Laser-Raman Spectra and Quantum Chemical Calculations of Corrosion Inhibitor 2-Amino-5-Ethyl-1,3,4- Thiadiazole

Structural Chemistry & Crystallography Communication
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Abstract

IR and Raman spectra of 2-amino-5-ethyl-1,3,4-thiadiazole were recorded and analysed. The vibrational wavenumbers were computed at B3LYP/6-31G(d,p) (6D, 7F) level of theory. The data obtained from wavenumber calculations are used to assign the vibrational bands obtained experimentally. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first and second order hyperpolarizability and molecular electrostatic potential results are also reported. From the MEP map it is evident that the negative electrostatic potential regions are mainly localized over the nitrogen atoms of thiadiazole group and are possible sites for electrophilic attack and the positive regions are localized over the amino group as possible sites for nucleophilic attack. Molecular docking studies reveal that the docked ligand title compound forms a stable complex with adenosine receptor and gives a binding affinity value of -7.8 kcal/mole and the results draw us to the conclusion that the compound might exhibit inhibitory activity against adenosine receptor

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Author(s): Javeed Ahmad War Resmi KS Sheena Mary Y Panicker CY Srivastava S Kumar and Sunil Makwane

Keywords

DFT, Thiadiazole, IR, Raman, Molecular docking, Structural Isomerism, Organic Structure and Reactivity

 
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