Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations
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DOI: 10.1016/j.molstruc.2019.127056
Abstract: Abstract The electronic structure of 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (2-mercapto-6-phenylpyridine-3-carbonitrile) and its some derivatives have been studied both theoretically and experimentally. The choice of these compounds was motivated by their biological importance and relevance. The corresponding proposed structures… read more here.
Keywords: dihydropyridine carbonitrile; thioxo dihydropyridine; studied compounds; effect ... See more keywords