Computational investigation of the weakly bound dimers HOX...SO(3) (X = F, Cl, Br).
The electronic structure and thermochemical stability of the HOX-SO(3) (X = F, Cl, Br) complexes is studied using second-order Møller-Plesset perturbation theory (MP2). The calculated dissociation energies of the HOF-SO(3), HOCl-SO(3), and HOBr-SO(3) complexes are 5.43, 6.02, and 5.98 kcal mol(-1) at MP2/6-311++G(3df,3pd) level, respectively. Anharmonic OH stretching frequencies of the HOX (X = F, Cl, Br) moieties along with the frequency shifts upon complex formation are calculated at the MP2/6-311++G(2df,2p) level. AIM and NBO analyses were also performed. Theoretical data strongly encourage performing of matrix-isolation studies of the title complexes and their spectroscopic identification.
Solimannejad
Mohammad
M
Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran. m-solimannejad@araku.ac.ir
Pejov
Ljupco
L