2024 : 4 : 24
Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University


A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC
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Journal Structural Chemistry
Researchers Mohammad Solimannejad ، Nassim Nasirinia ، Saeid Amani Komaei


Quantum calculations at the MP2/cc-pVTZ have been used to examine 1:1 and 1:2 complexes between O2NX (X = Cl, Br) with HCN and HNC moieties. The interaction of the lone pair of the HCN(HNC) with the σ-hole and π-hole of O2NX molecules and hydrogen bonding between lone pairs of X and O of O2NX with H of HCN and HNC have been considered in 1:1 complexes. The 1:1 complexes can easily be differentiated using the stretching frequency of the N–X bond. Thus, those complexes with σ-hole and H···O2NX interactions show a blue shift of the N-X bond stretching while a red shift is observed in the complexes along the π-hole and H···XNO2 interactions. In the 1:2 complexes, the cooperative and diminutive energetic effects have been analyzed using the many-body interaction energies. The nature of the interactions has been characterized with the Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) methodologies. Stabilization energies of 1:1 and 1:2 complexes including the variation of the zero-point vibrational energy (ΔZPVE) are in the range 3–9 kJ mol−1 and 21–40 kJ mol−1, respectively.