Details

Autor(en) / Beteiligte

• Esrafili, Mehdi D
• Yourdkhani, Sirous
• Bahrami, Aidin

Titel

Characteristics and nature of the halogen-bonding interactions between CCl sub(3)F and ozone: a supermolecular and SAPT study

Ist Teil von

• Molecular physics, 2013-12, Vol.111 (24), p.3770-3778

Erscheinungsjahr

2013

Link zum Volltext

Quelle

Taylor & Francis

Beschreibungen/Notizen

• The strength and nature of the halogen-bond interactions in CCl sub(3)F...O sub(3) complexes were examined by means of ab initio quantum-chemical calculations and symmetry-adapted perturbation theory (SAPT). Our calculations predict a trifurcated C-Cl...O interaction for the global minimum of CCl sub(3)F...O sub(3) complex and several local minima, differing slightly in energy, separated by very low barriers. The calculations, which include a rigorous decomposition of the interaction energies, also indicate that the interaction of CCl sub(3)F molecule with O sub(3) is characterised by contributions from both electrostatic and dispersion energies, with the contribution of the latter being dominant. The evaluated SAPT interaction energies for the CCl sub(3)F...O sub(3) complexes are generally in good agreement with those obtained using the supermolecule CCSD(T) method, suggesting that SAPT is a proper method to study the intermolecular interactions in these complexes.