scholarly journals Pyridylbenzimidazole based Re(i)(CO)3 complexes: antimicrobial activity, spectroscopic and density functional theory calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (26) ◽  
pp. 15108-15114 ◽  
Author(s):  
Ahmed M. Mansour
Keyword(s):  
Density Functional Theory ◽  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Density Functional ◽  
Energy Transition ◽  
Density Functional Theory Calculations ◽  
Triplet States ◽  
Functional Theory ◽  
Singlet And Triplet States

Mono- and binuclear pyridylbenzimidazole based Re(i) tricarbonyl complexes exhibited antibacterial activity against Gram(+) bacterium. TDDFT calculation, in singlet and triplet states, assigned the lowest energy transition to MLCT and MLCT/3IL, respectively.

scholarly journals Antibacterial Activity of Amidodithiophosphonato Nickel(II) Complexes: An Experimental and Theoretical Approach

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2052 ◽  
Author(s):  
Enrico Podda ◽  
Massimiliano Arca ◽  
Giulia Atzeni ◽  
Simon J. Coles ◽  
Antonella Ibba ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Nickel Complexes ◽  
Functional Theory ◽  
Gram Negative

The reactions of 2,4-bis(4-methoxyphenyl)-1,3-dithio-2,4-diphosphetane-2,4-disulfide (Lawesson’s Reagent, LR) with benzylamine (BzNH2) and 4-phenylbutylamine (PhBuNH2) yield benzylammonium P-(4-methoxyphenyl)-N-benzyl-amidodithiophosphonate (BzNH3)(BzNH-adtp) and 4-phenylbutylammonium P-(4-methoxyphenyl)-N-(4-phenylbutyl)-amidodithiophosphonate (PhBuNH3)(PhBuNH-adtp). The relevant nickel complexes [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] and the corresponding hydrolysed derivatives (BzNH3)2[Ni(dtp)2] and (PhBuNH3)2[Ni(dtp)2] were prepared and fully characterized. The antimicrobial activity of the aforementioned amidodithiophosphonates against a set of Gram-positive and Gram-negative pathogen bacteria was evaluated, and [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] showed antiproliferative activity towards Staphylococcus aureus and Staphylococcus haemolyticus strains. density functional theory (DFT) calculations were performed to shed some light on the activity of reported compounds related to their tendency towards P–N bond cleavage.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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