Related Experiment Video
Updated: Aug 7, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Computational investigation of the weakly bound dimers HOX...SO(3) (X = F, Cl, Br)
Mohammad Solimannejad1, Ljupco Pejov
1Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran. m-solimannejad@araku.ac.ir
Abstract:
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.
More Related Videos
Related Concept Videos
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Molecular Orbital Theory II
Hybridization of Atomic Orbitals I
Bond Dissociation Energy and Activation Energy
Hybridization of Atomic Orbitals II
Molecular Geometry and Dipole Moments

