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- W826414950 abstract "Various aspects of NTA were performed using B3LYP and MP2 methods with 6-311++G (d,p) basis set. First, the conformational analysis and characterization of equilibrium conformations, especially global minima, were carried out. On the basis of relative energies, we found that the N-nitroso N-thionitroso amine (TN) tautomer is more stable than the others, which is followed by1-hydroxy 2-thionitroso diazene (HT) and 2-mercpto diazene (NM) tautomers. This preference is well interpreted in terms of tautomerization process, thionitrosamine resonance and charge transfer energies. Furthermore, the nature of S-H O and O-H…S intramolecular hydrogen bond (IMHB), in chelated forms of HT-11, NM-11, HT-13 and NM-13 were comprehensively studied to evaluate the effect of hetero atoms N and S on the characteristic of intramolecular hydrogen bond systems. The results of isodesmic method clearly show that this approach is unsuitable for estimation the IMHB energy. Whereas, both of the energy–geometry correlation and the electron density analysis Espinosa emphasize on HT-11 as a chelated form with the strongest hydrogen bond, that is followed by MA, NM-11, HT-13 and NM-13. Additionally, the geometrical, atoms in molecules (AIM) and natural bond orbital's (NBO) parameters also are in line with this conclusion." @default.
- W826414950 created "2016-06-24" @default.
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- W826414950 date "2015-01-01" @default.
- W826414950 modified "2023-09-26" @default.
- W826414950 title "A Quantitative and Qualitative Investigation of Conformational Analysis, Tautomeric Preference and Intramolecular Hydrogen Bonding on N-nitroso N-thionitrosamine (NTA)" @default.
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