Journal ArticleDOI
Structural properties and isomerisation of simple S-nitrosothiols: ab initio studies with a simplified treatment of correlation effects
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In this paper, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood, and useful structural information is provided.Abstract:
Despite the enormous biological significance, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood We provide useful structuralread more
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Journal Article
Protein Control of S-Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures B
TL;DR: It is suggested that RSNO reactions in vivo should be tightly controlled by the protein environment via modulation of the RSNO electronic structure through a 'ligand effect map' (LEM) approach.
Journal Article
Double, Rydberg and Charge Transfer Excitations from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation
TL;DR: In this article, the pairing matrix fluctuation was used to estimate the excitation energies of the N-electron system through particle-particle random phase approximation (pp-RPA) and particleparticle Tamm-Dancoff approximation(pp-TDA).
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Journal ArticleDOI
Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols
Miguel Ángel Fernández-González,Marco Marazzi,Alberto López-Delgado,Felipe Zapata,Cristina García-Iriepa,Daniel Rivero,Obis Castaño,Manuel Temprado,Luis Manuel Frutos +8 more
TL;DR: The proposed methodology has been applied to the prediction of the excitation energy to the first bright state of several S-nitrosothiols using the potential energy surfaces of methyl-S-nitrogenothiol as a reference unsubstituted chromophore.
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Structure, stability, and substituent effects in aromatic S-nitrosothiols: the crucial effect of a cascading negative hyperconjugation/conjugation interaction.
TL;DR: It is found that the characteristic perpendicular orientation of the -SNO group relative to the phenyl ring is determined by a combination of the steric factors and the donor-acceptor interactions, which can be interpreted as a resonance stabilization of the ionic resonance component RS(-)/NO(+) of the RSNO electronic structure by the aromatic ring, similar to the resonance stabilized PhS(-) anion.
Journal ArticleDOI
Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree
TL;DR: In this paper, the IVO-SSMRPT method was applied to the potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C2.
Journal ArticleDOI
The Structure and Conformation of (CH3)3CSNO
Antonela Cánneva,Mauricio F. Erben,Rosana M. Romano,Yury V. Vishnevskiy,Christian G. Reuter,Norbert W. Mitzel,Carlos O. Della Védova +6 more
TL;DR: The gas-phase molecular structure of (CH3 )3 CSNO was investigated by using electron diffraction, allowing the first experimental geometrical parameters for an S-nitrosothiol species to be elucidated.
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Toward reliable modeling of S-nitrosothiol chemistry: Structure and properties of methyl thionitrite (CH3SNO), an S-nitrosocysteine model.
TL;DR: In this article, a composite Feller-Peterson-Dixon scheme based on the explicitly correlated coupled cluster with single, double, and perturbative triple excitations calculations extrapolated to the complete basis set limit, CCSD(T)-F12/CBS, with a number of additive corrections for the effects of quadruple excitations, core-valence correlation, scalar-relativistic and spin-orbit effects, as well as harmonic zero point vibrational energy with an anharmonicity correction.