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Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines
(Springer International Publishing, 2017)
New dual descriptor for chemical reactivity
(AMER CHEMICAL SOC, 2005)
In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential. and it is written as the ...
Nitric Oxide Oxidation Mediated by Substituted Nickel Phthalocyanines: A Theoretical Viewpoint
(AMER CHEMICAL SOC, 2012)
The oxidation of nitric oxide (NO) mediated by substituted nickel phthalocyanines (NiPc(X)(n)) has been investigated for 19 complexes at the B3LYP and M05-2X/LANL2DZ/6-31G(d) levels of theory. Unimolecular reactivity ...
Multiphilic descriptor for chemical reactivity and selectivity
(AMER CHEMICAL SOC, 2007)
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbe, (J. Phys. ...
Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines
(2017)
In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (eta), intermolecular chemical hardness (eta (DA)), and nucleophilicity (N) chemical ...
Estrutura e comportamento em solução de copolímeros anfifílicos do tipo poliéter glicol
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação de Mestrado Profissional em Química - PPGQ, 2013-01-11)
The solution behavior and self-assembly structural phenomena of two industrial amphiphilic polyether glycol block copolymers with different chemical structures and similar cloud points were studied. The raw industrial diol ...
High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes
(2020-01-01)
We start with short review of inorganic nanotubes leading to gas sensors, which among others, can be important application of semiconductor oxides. We investigate the interaction of H2, CH4, NH3 and H2O gases at high ...