فهرست مقالات Intramolecular Proton Transfer

• دسترسی آزاد مقاله
  • صفحه چکیده
  • متن کامل
  
  1 - Excited State Proton Transfer Process In The 2-hydroxy –N-Salicylidene Schiff Base
  Vali Alizadeh Ahmad Jamali moghadam
  The Excited state reaction coordinates and the consequent energy profiles of a new Schiff Base N- Salicylidene-2-Bromoethylamine (NSBA) have been investigated at the CC2 level of theory. The electron-driven proton transfer and torsional deformation have been identified چکیده کامل

  The Excited state reaction coordinates and the consequent energy profiles of a new Schiff Base N- Salicylidene-2-Bromoethylamine (NSBA) have been investigated at the CC2 level of theory. The electron-driven proton transfer and torsional deformation have been identified as the most important photochemical reaction coordinates. The potential energy profiles of the ground and the lowest excited singlet state are calculated. In contrast to the ground state, the excited state potential energy profile shows a barrier-less dissociation pattern along the O–H stretching coordinate which verifies the proton transfer reaction at the S1 (ππ*) state. The calculations indicate S1/S0 conical intersections (CIs) which provide non-adiabatic gates for radiation-less decay to the ground state. At the CI, barrier-free reaction coordinates direct the excited system to the ground state of enol-type minimum. According to calculation results, a trans- keto type structure obtained from photoexcitation of the enol, can be responsible for the photo chromoic effect of title compound. Furthermore, our results confirm the suggestion that aromatic Schiff Bases are potential candidates for optically driven molecular switches. پرونده مقاله
• دسترسی آزاد مقاله
  • صفحه چکیده
  • متن کامل
  
  2 - Photo switching of Salicylidene methyl Furyl amine: A Theoretical Photo dynamics Study
  Vali Alizadeh Ahmad Jamali moghadam
  Potential energy surfaces (PES) for the ground and excited state intramolecular proton transfer (ESIPT) processes in N-salicilydene methyl furylamine(SMFA)have been studied usingCC2 level of theory. Our calculations suggest thenon-viability of ground state intramolecula چکیده کامل

  Potential energy surfaces (PES) for the ground and excited state intramolecular proton transfer (ESIPT) processes in N-salicilydene methyl furylamine(SMFA)have been studied usingCC2 level of theory. Our calculations suggest thenon-viability of ground state intramolecular proton transfer. Excited states PES calculations support the existence of ESIPT process in SMFA.The calculated results show that the intramolecular hydrogen bond were formed in the S0 state, and upon excitation, the intramolecular hydrogen bonds between - OH group and nitrogen atom would be strengthened in the S1 state, which can facilitate the proton transfer process effectively. The calculations indicate two S1/S0 conical intersections (CIs) which provide radiation-less decay to the ground state. At the CIs, two barrier-free reaction coordinates direct the excited system to the ground state of enol-type minimum.The keto-type S1 state attained by barrier less proton transfer is found to be unstable via a torsional motion, which provides fast access to a S1−S0 conical intersections. From the conical intersection, a barrier less reaction path directs the system back to the enol-type minimum of the S0 potential energy surface, thus closing the photocycle. پرونده مقاله