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

Bahrin Lucian Gabriel; Clima Lilia; Shova Sergiu; Roşca Irina; Cojocaru Corneliu; Bejan Dana; Sardaru Monica C.; Marangoci Narcisa Laura; Lozan Vasile; Rotaru Alexandru V.

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874

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. DOI: https://doi.org/10.1007/s11164-018-3611-x

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Research on Chemical Intermediates

Numărul 2(45) / 2019 / ISSN 0922-6168

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

DOI:https://doi.org/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

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