Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3: Ab initio calculations and on-the-fly molecular dynamics.
Dynamics, structures, energetics, and vibrational spectra of the ternary complexes of hydrogen chloride with either methanol and water or methanol and ammonia were investigated by on-the-fly molecular dynamics and ab initio and density functional theory (DFT) with aug-cc-pvDZ basis sets. Addition of CH3OH to the HCl-NH3 system catalyzes the proton transfer from HCl to NH3. However, the dynamics of the system show that the proton is not localized on NH3; rather, it is shared between N and Cl.
Kulczycka
Katarzyna
K
Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey. kkulczycka@o2.pl
Kalbarczyk
Pawel
P
Uras-Aytemiz
Nevin
N
Sadlej
Joanna
J