Proton transfer processes in selenourea: UV-induced selenone→selenol photoreaction and ground state selenol→selenone proton tunneling

2004 ◽  
Vol 298 (1-3) ◽  
pp. 223-232 ◽  
Author(s):  
Hanna Rostkowska ◽  
Leszek Lapinski ◽  
Artem Khvorostov ◽  
Maciej J. Nowak
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Proton Tunneling ◽  
Transfer Processes

scholarly journals Double-Proton-Transfer Processes in Dithiooxamide:  UV-Induced Dithione → Dithiol Reaction and Ground-State Dithiol → Dithione Tunneling

2004 ◽  
Vol 108 (26) ◽  
pp. 5551-5558 ◽  
Author(s):  
Leszek Lapinski ◽  
Hanna Rostkowska ◽  
Artem Khvorostov ◽  
Müjgan Yaman ◽  
Rui Fausto ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
Double Proton Transfer

An ab initio study of the structure and intramolecular proton transfer in tropolone

1991 ◽  
Vol 69 (2) ◽  
pp. 201-204 ◽  
Author(s):  
Miguel A. Ríos ◽  
Jesús Rodríguez
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Ground State ◽  
Vibrational State ◽  
Intramolecular Proton Transfer ◽  
Ab Initio Study ◽  
Proton Tunneling ◽  
Full Optimization ◽  
Minimum Potential ◽  
Intramolecular Hydrogen

An ab initio study of tropolone was carried out at the 3-21G level, with full optimization of the geometry, and the intramolecular proton transfer in the ground state was analysed. The two equivalent Cs structures can be converted to each other via a C2v symmetry transition state with a double minimum potential. The splitting of the ground vibrational state generated by proton tunneling was determined by procedures of variable complexity and found to be in the range Δ = 0.1–0.15 cm−1, i.e., clearly smaller than experimental predictions. Key words: tropolone, intramolecular hydrogen bond, proton transfer, ab initio calculations, molecular structure.

Proton-Transfer Processes in Thiourea:  UV Induced Thione → Thiol Reaction and Ground State Thiol → Thione Tunneling

2003 ◽  
Vol 107 (33) ◽  
pp. 6373-6380 ◽  
Author(s):  
Hanna Rostkowska ◽  
Leszek Lapinski ◽  
Artem Khvorostov ◽  
Maciej J. Nowak
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
Thiol Reaction

Solvent-Modulated Ground-State Rotamerism and Tautomerism and Excited-State Proton-Transfer Processes ino-Hydroxynaphthylbenzimidazoles

2009 ◽  
Vol 113 (1) ◽  
pp. 56-67 ◽  
Author(s):  
Alfonso Brenlla ◽  
Flor Rodríguez-Prieto ◽  
Manuel Mosquera ◽  
Miguel A. Ríos ◽  
M. Carmen Ríos Rodríguez
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
Excited State Proton Transfer
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