Structural Chemistry

, Volume 23, Issue 3, pp 847–856

A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride

Original Research

DOI: 10.1007/s11224-011-9931-8

Cite this article as:
Solimannejad, M., Gharabaghi, M., Alkorta, I. et al. Struct Chem (2012) 23: 847. doi:10.1007/s11224-011-9931-8

Abstract

Ab initio calculations at MP2 computational level using aug-cc-pVTZ basis set were used to analyze the interactions between 1:1 and 1:2 complexes of acetylene and nitrosyl hydride. The structures obtained have been analyzed with the atoms in molecules and the density functional theory–symmetry adapted perturbation theory methodologies. Four minima were located on the potential energy surface of the 1:1 complex. Twenty-four different structures have been obtained for the 1:2 complexes. Five types of interactions are observed, CH···O, CH···N, NH···π hydrogen bonds and orthogonal interactions between the π clouds of triple bond, or the lone pair of oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of the 1:1 and 1:2 clusters including basis set superposition error and ZPE are in the range 3–8 and 6–17 kJ mol−1 at MP2/aug-cc-pVTZ computational level, respectively. Blue shift of NH bond upon complex formation in the ranges between 18–30 and 20–96 cm−1 is predicted for 1:1 and 1:2 clusters, respectively. The total nonadditive energy in the 1:2 cluster, calculated as the sum of the supermolecular nonadditive MP2 energy and the three-body dispersion energy, presents values between −1.48 and 1.20 kJ mol−1.

Keywords

Cooperativity Hydrogen bonding HNO C2H2 

Supplementary material

11224_2011_9931_MOESM1_ESM.doc (108 kb)
Optimized geometries of the all complexes at the MP2/aug-cc-pVTZ computational level and AIM properties of intermolecular BCPs (a.u.) for the trimers (DOC 108 kb)

Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Quantum Chemistry Group, Department of Chemistry, Faculty of SciencesArak UniversityArakIran
  2. 2.Instituto de Química Médica (CSIC)MadridSpain

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