Synthesis, structure, computational modeling, and biological activity of two novel bimesitylene derivatives
Închide
Conţinutul numărului revistei
Articolul precedent
Articolul urmator
20 0
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.
EXPORT metadate:
Google Scholar
Crossref
CERIF
BibTeX
DataCite
Dublin Core
Research on Chemical Intermediates
Numărul 2(45) / 2019 / ISSN 0922-6168

Synthesis, structure, computational modeling, and biological activity of two novel bimesitylene derivatives


DOI: 10.1007/s11164-018-3611-x
Pag. 453-469

Bahrin Lucian Gabriel1, Clima Lilia1, Shova Sergiu1, Roşca Irina1, Cojocaru Corneliu1, Bejan Dana1, Sardaru Monica C.1, Marangoci Narcisa Laura1, Lozan Vasile12, Rotaru Alexandru V.1
 
1 “Petru Poni” Institute of Macromolecular Chemistry,
2 Institute of Chemistry
 
Disponibil în IBN: 1 iulie 2019


Rezumat

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.

Cuvinte-cheie
Antimicrobial activity, Bimesitylene derivatives, DFT, HOMO–LUMO, Tetrazole