Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se)
Subject Areas :Sadeghali Bavafa 1 , alireza nowroozi 2
1 - department of chemistry, factual of science, university of Chabahar, Zahedan, Iran
2 - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan (USB),
P.O.Box 98135-674, Zahedan, Iran
Keywords: NCI, NBO, Hydrogen bond, Nitrosamine, EDA, MEP, AIM,
Abstract :
The hydrogen bonded complexes of NH2NW (W = O, S and Se) have been completely investigated in the present study using M06-2x method and 6-311++G(d,p), 6-311++G(2d,2p) and AUG-cc-pVTZ basis sets in the gas phase. At first, the molecular structures and their electronic distributions of individual monomers were completely analyzed. According to the molecular electrostatic potential (MEP) values, the active sites are identified and their relative reactivity’s utilized to predict the strength of HB interactions. According to these values, the order of affinity of protons (Htrans and Hcis) is as follows: Htrans: NH2NSe > NH2NS > NH2NO Hcis: NH2NSe > NH2NO > NH2NS Furthermore, the energetic (with their components), geometrical, topological, and molecular orbital descriptors of dimers are employed to estimate the strength of the HB interactions. For all the structures, complex formation results in elongation of N-H bond thereby showing the red-shift for the respective bonds. The AIM results indicate that there are the partial covalent nature in S2 and Se2 dimers. Finally, the analysis of energy decomposition analysis (EDA) terms propose that induced components strongly cause to the stabilization of NH2NS and NH2NSe dimers relative to NH2NO dimers.
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