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In this article optimized molecular geometry, ionization potential, electron affinity, chemical potential, hardness, softness, molecular electrostatic potential mapping and infrared spectrum of two substituted 1,3,4-thiadiazol derivatives namely 1-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-benzo[f]chromen-3-one (ATSBFC) and 4-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-benzo[h]chromen-2-one (ATSBHC) have been computed using density functional theory (DFT). The computed HOMO and LUMO energies of these compounds indicate that they are chemically active with a tendency for molecular interactions and is supported by the electrostatic potential data. The computed and experimentally obtained infrared spectra of these compounds are analyzed, and vibrational wavenumbers are assigned to vibrations due to different moieties and functional groups. Also, the solvatochromic behavior of these compounds has been studied and dipole moments are estimated by different approaches. |
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