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Interaction between NH 2 NO and H 2 O 2 : A quantum chemistry study
Author(s) -
Roohi Hossein,
Nowroozi Alireza,
Bavafa Sadegh,
Akbary Fahemeh,
Eshghi Fazlola
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22364
Subject(s) - natural bond orbital , atoms in molecules , chemistry , hydrogen bond , molecule , interaction energy , crystallography , computational chemistry , quantum chemistry , quantum chemical , quantum , density functional theory , physics , organic chemistry , quantum mechanics , supramolecular chemistry
The H‐bonded complexes formed from interaction between NH 2 NO (NA) and H 2 O 2 (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···HN and OH···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