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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Computational study of the interaction between NO, NO+, and NO- with H2O

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Author(s):
Orenha, Renato P. ; Gregorio, Leticia R. San ; Galembeck, Sergio E.
Total Authors: 3
Document type: Journal article
Source: Journal of Molecular Modeling; v. 22, n. 11 NOV 2016.
Web of Science Citations: 2
Abstract

In this computational study the interaction of NO-, NO+, and NO- with H2O: {[}NO-H2O](center dot) 1., {[}NO-H2O](+), 1(+), and {[}NO-H2O](-), 1-was analysed. The optimized geometries indicate that the relative position of NO and H2O depends on the total charge: (ON center dot-H-OH), (NO--H-OH), and (ON+-OH2). Moreover, atomic spin density along with frontier molecular orbitals help to identify the preferred reduction or oxidation sites on the nitric oxide. Thus, quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and natural bond-bond polarizability (NBBP) methods aid to quantify the electron delocalization level between NO and H2O, 1+ > 1. > 1-, and show the predominantly ionic, and covalent character to inter-molecular, and intra-molecular chemical bonds, respectively. Furthermore, the natural bond orbital (NBO) and localized molecular orbital energy decomposition analysis (LMO-EDA) methods enable energy analyses of the interaction between NO and H2O in the complexes 1(center dot), 1(+), and 1(-). Where, the first method showed that the interaction between the natural bond orbitals in 1(-) is more favorable, than in 1(+), and less in 1(center dot), however, the second method designates that the total interaction energy is lower for 1(+) in relation to 1(-) and 1(center dot), due mainly to the electrostatic component. As a final point, analysis of the electrostatic potential surfaces provides a clear and direct explanation for the relative position of the monomers. It also shows that the predominant Coulombic attraction between H2O and the charged NO+, andNO-compounds will be stronger in relation to the neutral NO center dot. (AU)

FAPESP's process: 15/15176-2 - How to tune the Ru-NO coordination bond: insight from Kohn-Sham molecular orbital theory and energy decomposition analyses
Grantee:Renato Pereira Orenha
Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
FAPESP's process: 11/20351-7 - Computational study of ruthenium-nitosyl compounds
Grantee:Renato Pereira Orenha
Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
FAPESP's process: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation
Grantee:Norberto Peporine Lopes
Support Opportunities: BIOTA-FAPESP Program - Thematic Grants
FAPESP's process: 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site
Grantee:Sergio Emanuel Galembeck
Support Opportunities: Regular Research Grants