Supramolecular interactions in itaconic acid-2-amino-4,6-dimethylpyrimidine molecular adduct: Physicochemical characterisation and quantum chemical calculations for the molecular adduct
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.01.013
Abstract: Abstract Quantum chemical calculations of an organic molecular adduct, itaconic acid: 2-amino-4,6-dimethylpyrimidine (IADAP) were carried out using B3LYP/6-311G(d,p), Cam-B3LYP/6-311G(d,p) and B3LYP/aug-cc-pVDZ levels of theory. The calculated geometric parameters were in good agreement with experimental values.… read more here.
Keywords: itaconic acid; adduct; quantum chemical; chemical calculations ... See more keywords
Biological action of molecular adduct pyrazole:trichloroacetic acid on Candida albicans and ctDNA - A combined experimental, Fukui functions calculation and molecular docking analysis
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.02.006
Abstract: Abstract A molecular adduct, pyrazole:trichloroacetic acid (PTCAA) exhibits a greater scavenging activity against standard DPPH• radical which was validated through Fukui functions calculation. The synthesised material was crystallized by slow evaporation – solution method at… read more here.
Keywords: molecular docking; fukui functions; molecular adduct; adduct pyrazole ... See more keywords