A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines
作者： Laia Torres , Miquel Moreno , José M. Lluch
DOI: 10.1016/S0009-2614(01)00449-3
关键词: Stationary point 、 Ab initio quantum chemistry methods 、 Potential energy 、 Quantum tunnelling 、 Discretization 、 Computational chemistry 、 Bond length 、 Proton 、 Molecular physics 、 Molecular geometry 、 Chemistry
摘要: Abstract 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 -bis-(4,5,6,7-tetrahydro-1,3-diazepine) (OA7). Bidimensional potential energy surfaces retaining characteristics of stationary points located whole built to calculate vibrational levels through discrete variable representation (DVR) method. Zero-point tunneling splittings similar both systems but a given there much less doublets available OA6, this being key factor responsible different temperature dependence rate two systems.
elsevier.com
sci-hub.se 参考文章(15)
Daniel T. Colbert, William H. Miller, A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method Journal of Chemical Physics. ,vol. 96, pp. 1982- 1991 ,(1992) , 10.1063/1.462100
Enric Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán, Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study Journal of Chemical Physics. ,vol. 93, pp. 5685- 5692 ,(1990) , 10.1063/1.459562
J. R. Reimers, T. X. Lue, M. J. Crossley, N. S. Hush, The Mechanism of Inner-Hydrogen Migration in Free Base Porphyrin: Ab Initio MP2 Calculations Journal of the American Chemical Society. ,vol. 117, pp. 2855- 2861 ,(1995) , 10.1021/JA00115A018
Qi Zhang, Robert Bell, Thanh N. Truong, Ab Initio and Density Functional Theory Studies of Proton Transfer Reactions in Multiple Hydrogen Bond Systems The Journal of Physical Chemistry. ,vol. 99, pp. 592- 599 ,(1995) , 10.1021/J100002A022
Jan Almlof, Thomas H. Fischer, Paul G. Gassman, Abhik Ghosh, Marco Haeser, Electron correlation in tetrapyrroles: ab initio calculations on porphyrin and the tautomers of chlorin The Journal of Physical Chemistry. ,vol. 97, pp. 10964- 10970 ,(1993) , 10.1021/J100144A012
Michelle M. Francl, William J. Pietro, Warren J. Hehre, J. Stephen Binkley, Mark S. Gordon, Douglas J. DeFrees, John A. Pople, Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements The Journal of Chemical Physics. ,vol. 77, pp. 3654- 3665 ,(1982) , 10.1063/1.444267
T. X. Lu, J. R. Reimers, M. J. Crossley, N. S. Hush, Rigid Fused Oligoporphyrins as Potential Versatile Molecular Wires. 1. Geometry and Connectivity of 1,4,5,8-Tetraazaanthracene-Bridged Systems The Journal of Physical Chemistry. ,vol. 98, pp. 11878- 11884 ,(1994) , 10.1021/J100097A013
Xiao Yuan Li, Marek Z. Zgierski, Porphine force field: in-plane normal modes of free-base porphine; comparison with metalloporphines and structural implications The Journal of Physical Chemistry. ,vol. 95, pp. 4268- 4287 ,(1991) , 10.1021/J100164A020
Gerd Scherer, Hans-Heinrich Limbach, Dynamic NMR Study of the Tautomerism of Bicyclic Oxalamidines: Kinetic HH/HD/DD Isotope and Solvent Effects Journal of the American Chemical Society. ,vol. 116, pp. 1230- 1239 ,(1994) , 10.1021/JA00083A009
Dilip K. Maity, Robert L. Bell, Thanh N. Truong, Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin: A Direct ab Initio Dynamics Study Journal of the American Chemical Society. ,vol. 122, pp. 897- 906 ,(2000) , 10.1021/JA9925094