TY - JOUR
T1 - A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines
AU - Torres, Laia
AU - Moreno, Miquel
AU - Lluch, José M.
PY - 2001/6/8
Y1 - 2001/6/8
N2 - DFT electronic calculations are performed for the double proton transfer in bicyclic oxalamidines 2,2′-bis-(3,4,5,6-tetrahydro-1,3-diazine) (OA6) and 2,2′-bis-(4,5,6,7-tetrahydro-1,3-diazepine) (OA7). Bidimensional potential energy surfaces retaining the characteristics of the stationary points located in the whole potential are built to calculate the vibrational levels through the discrete variable representation (DVR) method. Zero-point tunneling splittings are similar for both systems but for a given energy there are much less tunneling doublets available in OA6, this being the key factor responsible for the different temperature dependence of the rate for the two systems. © 2001 Elsevier Science B.V.
AB - DFT electronic calculations are performed for the double proton transfer in bicyclic oxalamidines 2,2′-bis-(3,4,5,6-tetrahydro-1,3-diazine) (OA6) and 2,2′-bis-(4,5,6,7-tetrahydro-1,3-diazepine) (OA7). Bidimensional potential energy surfaces retaining the characteristics of the stationary points located in the whole potential are built to calculate the vibrational levels through the discrete variable representation (DVR) method. Zero-point tunneling splittings are similar for both systems but for a given energy there are much less tunneling doublets available in OA6, this being the key factor responsible for the different temperature dependence of the rate for the two systems. © 2001 Elsevier Science B.V.
U2 - 10.1016/S0009-2614(01)00449-3
DO - 10.1016/S0009-2614(01)00449-3
M3 - Article
SN - 0009-2614
VL - 340
SP - 591
EP - 596
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -