Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au2:HX Complexes |
| |
| Authors: | Dr Goar Sánchez-Sanz Dr Cristina Trujillo Prof Ibon Alkorta Prof José Elguero |
| |
| Institution: | 1. Irish Centre of High-End Computing, Grand Canal Quay, Dublin, 2 Ireland;2. School of Chemistry, Trinity Biomedical Sciences Institute, Trinity College Dublin, 152–160 Pearse St., Dublin, 2 Ireland;3. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain |
| |
| Abstract: | A theoretical study of the regium and hydrogen bonds (RB and HB, respectively) in Au2:HX complexes has been carried out by means of CCSD(T) calculations. The theoretical study shows as overall outcome that in all cases the complexes exhibiting RB are more stable that those with HB. The binding energies for RB complexes range between ?24 and ?180 kJ ? mol?1, whereas those of the HB complexes are between ?6 and ?19 kJ ? mol?1. DFT-SAPT also indicated that HB complexes are governed by electrostatics, but RB complexes present larger contribution of the induction term to the total attractive forces. 197Au chemical shifts have been calculated using the relativistic ZORA Hamiltonian. |
| |
| Keywords: | ab?initio calculations bond energy regium bonds hydrogen bonds 197Au chemical shifts |
|
|
