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Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule (2021)
(John Wiley and Sons Inc, 2021)
This paper presents a brief summary of the difficulty that resides in the definition of the elusive concept of local chemical hardness. We argue that a definition of local hardness should be useful to a reactivity principle ...
Photodynamic effect of 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin and (Zn2+ and Sn4+) derivatives against Leishmania spp in the promastigote stage: experimental and DFT study (2021)
(Springer Science and Business Media Deutschland GmbH, 2021)
In this work, we synthesized the meso-(aryl) porphyrin derivative 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin (TCPP) and two meso-(aryl) metalloporphyrins, TCPP-Zn(II) and TCPP-Sn(IV), with reaction yields between 33.91 ...
Structure and electronic properties of benzimidazole and cycloheptaimidazole gold N-heterocyclic carbenes (2021)
(Elsevier Ltd, 2021-09-01)
Two related families (one previously experimentally reported and another theoretically proposed) of gold benzimidazole (family 1) and cycloheptaimidazole (family 2) N-heterocyclic carbenes were studied due to the potential ...
Experimental and DFT study of natural curcumin derived dyes as n-type sensitizers (2021)
(Elsevier Ltd, 2021-09-01)
In this paper, four different bio-inspired curcumin dyes were explored as n-type sensitizers in regenerative TiO2 based photoelectrochemical cells in order to rationalize their structure/performance relationships for solar ...
Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study (2021)
(Elsevier B.V., 2021-10)
The selectivity of (E)-2-[(3-(2-ferrocenyl)vinyl)-5,5-dimethylcyclohex-2-enylidene]malononitrile (FcL) toward different cations was studied theoretically at the DFT level. Ten interaction sites were evaluated, and its ...
The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach (2020)
(Elsevier B.V., 2021-02-15)
The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites is addressed by DFT calculations within the molecular cluster approach. The results show that the mode of adsorption depend on the type of isomer, cis or ...
A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization (2021)
(Springer Science and Business Media Deutschland GmbH, 2021)
Abstract: A new series of 13 pyrazole-derivative compounds with potential antifungal activity were synthetized with good yields. The series have the (E)-2-((1-(R)-3,5-dimethyl-1H-pyrazol-4-yl)diazenyl)phenol general structure ...
On the Aromaticity and13 C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6 (CH3 )6 ]2+: A {C5 (CH3 )5 }− –{CCH3 }3+ Aggregate (2022)
(MDPI, 2021-12)
The experimentally characterized hexamethylbenzene dication C6 (CH3 )62+ shows a pentagonal-pyramidal structure involving a carbon-capped five-membered ring. The structural characterization of this hypercoordination (or ...