| Autor: |
Roohi, Hossein, Nowroozi, Alireza, Bavafa, Sadegh, Akbary, Fahemeh, Eshghi, Fazlola |
| Předmět: |
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| Zdroj: |
International Journal of Quantum Chemistry; 2010, Vol. 110 Issue 10, p1972-1981, 10p, 2 Diagrams, 4 Charts, 2 Graphs |
| Abstrakt: |
The H-bonded complexes formed from interaction between NH2NO (NA) and H2O2 (HP) have been investigated by using B3LYP and MP2 methods with a wide range of basis sets. We found six H-bonded complexes in which three of them have cyclic structure. Calculations carried out at various levels show that the seven-membered cyclic structure with O···HO and O···HN hydrogen bonding interactions is the most stable complex. The large binding energy obtained for A1 complex probably results from a more linear arrangement of the O···H&bond;N and O&bond;H···OH-bonds in the seven-membered structure A1. The natural bond orbital (NBO) analysis and the Bader's quantum theory of atoms in molecules have been used to elucidate the interaction characteristics of the NA-HP complexes. The NBO results reveal that the charge transfer energy corresponds to the H-bond interactions for A1 complex is grater than other complexes. The electrostatic nature of H-bond interactions is predicted from QTAIM analysis. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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