Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

0394422 - ÚOCHB 2014 RIV CZ eng J - Článek v odborném periodiku
Riley, K. E. - Řezáč, Jan - Hobza, Pavel
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers.
Journal of Molecular Modeling. Roč. 19, č. 7 (2013), s. 2879-2883. ISSN 1610-2940. E-ISSN 0948-5023
Grant CEP: GA ČR GBP208/12/G016
Grant ostatní: Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institucionální podpora: RVO:61388963
Klíčová slova: dihalogen bond * halogen bond * hydrogen bond * noncovalent interactions
Kód oboru RIV: CE - Biochemie
Impakt faktor: 1.867, rok: 2013

O-HaEuro broken vertical bar X and O-HaEuro broken vertical bar O H-bonds as well as C-XaEuro broken vertical bar X dihalogen and C-XaEuro broken vertical bar O halogen bonds have been investigated in halomethanol dimers (bromomethanol dimer, iodomethanol dimer, difluorobromomethanolaEuro broken vertical bar bromomethanol complex and difluoroiodomethanolaEuro broken vertical bar iodomethanol complex). Structures of all complexes were optimized at the counterpoise-corrected MP2/cc-pVTZ level and single-point energies were calculated at the CCSD(T)/aug-cc-pVTZ level. Energy decomposition for the bromomethanol dimer complex was performed using the DFT-SAPT method based on the aug-cc-pVTZ basis set. OHaEuro broken vertical bar O and OHaEuro broken vertical bar X H-bonds are systematically the strongest in all complexes investigated, with the former being the strongest bond. Halogen and dihalogen bonds, being of comparable strength, are weaker than both H-bonds but are still significant. The strongest bonds were found in the difluoroiodomethanolaEuro broken vertical bar iodomethanol complex, where the O-HaEuro broken vertical bar O H-bond exceeds 7 kcal mol(-1), and the halogen and dihalogen bonds exceed 2.5 and 2.3 kcal mol(-1), respectively. Electrostatic energy is dominant for H-bonded structures, in halogen bonded structures electrostatic and dispersion energies are comparable, and, finally, for dihalogen structures the dispersion energy is clearly dominant.
Trvalý link: http://hdl.handle.net/11104/0222676