|Conţinutul numărului revistei|
| SM ISO690:2012|
BAHRIN, Lucian Gabriel; CLIMA, Lilia; SHOVA, Sergiu; ROŞCA, Irina; COJOCARU, Corneliu; BEJAN, Dana; SARDARU, Monica C.; MARANGOCI, Narcisa Laura; LOZAN, Vasile; ROTARU, Alexandru V.. Synthesis, structure, computational modeling, and biological activity of two novel bimesitylene derivatives. In: Research on Chemical Intermediates. 2019, nr. 2(45), pp. 453-469. ISSN 0922-6168.
|Research on Chemical Intermediates|
|Numărul 2(45) / 2019 / ISSN 0922-6168|
Tetrazole- and nitrile-containing bimesitylene derivatives with potential use in coordination chemistry were synthesized and characterized, and their structural particularities are discussed. For the bimesitylene bistetrazole derivative, geometry optimization was carried out by quantum-chemical calculations using density functional theory together with vibrational frequencies, natural bond orbitals, and highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) calculations. The newly synthesized bimesitylene derivatives were also evaluated for their antimicrobial activity against three different reference strains, namely Escherichia coli, Staphylococcus aureus, and Candida albicans.
Antimicrobial activity, Bimesitylene derivatives, DFT, HOMO–LUMO, Tetrazole