Discrimination of tabun mimic diethyl cyanophosphonate from sarin mimic diethyl chlorophosphate via Zn(ii)-triggered photoinduced electron transfer-decoupled excited state intramolecular proton transfer processes

2017 ◽  
Vol 41 (14) ◽  
pp. 6661-6666 ◽  
Author(s):  
Abhishek Manna ◽  
Kanyashree Jana ◽  
Nikhil Guchhait ◽  
Shyamaprosad Goswami
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Proton Transfer ◽  
Photoinduced Electron Transfer ◽  
Nerve Agent ◽  
Intramolecular Proton Transfer ◽  
Transfer Processes

PET-coupled ESIPT platform and its Zn2+ complex are used for the discrimination of the nerve agent mimics DCNP and DCP.

DFT based computational study on the excited state intramolecular proton transfer processes in o-hydroxybenzaldehyde

2009 ◽  
Vol 71 (5) ◽  
pp. 1728-1735 ◽  
Author(s):  
Sankar Prasad De ◽  
Sankarlal Ash ◽  
Dipak kumar Bhui ◽  
Harekrishna Bar ◽  
Priyanka Sarkar ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Computational Study ◽  
Intramolecular Proton Transfer ◽  
Transfer Processes

EXCITED-STATE INTRAMOLECULAR ELECTRON TRANSFER COUPLED WITH EXCITED-STATE INTRAMOLECULAR PROTON TRANSFER IN PHOTOINDUCED ENOL TO KETO TAUTOMERIZATION

2009 ◽  
Vol 08 (supp01) ◽  
pp. 1073-1086
Author(s):  
YUANZUO LI ◽  
SHASHA LIU ◽  
LILI ZHAO ◽  
MAODU CHEN ◽  
FENGCAI MA ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Molecular Orbital ◽  
Energy Levels ◽  
Three Dimensional ◽  
Intramolecular Proton Transfer ◽  
Intramolecular Electron Transfer ◽  
Lowest Unoccupied Molecular Orbital

In this paper, the two-dimensional (2D) site and the three-dimensional (3D) cube representations [Sun MT, J Chem Phys124: 054903, 2006] have been further developed to study the charge transfer during excited-state relaxation. With these newly developed representations, we theoretically investigate the excited-state intramolecular electron transfer (ESIET) in enol excited-state geometry relaxation, and ESIET coupled with excited-state intramolecular proton transfer (ESIPT) in phototautomerization (in enol to keto transformation). The energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of HBODC in enol and keto absorption and fluorescence are compared to understand photoinduced ESIET and ESIPT process. The excited regions of molecule (where arrangement of electron density takes place during excited-state relaxation) are located with 2D site representation. 3D cube representations visualize the character of charge transfer (CT) in those regions. Results of the research indicate that the ability of charge transfer during enol excited-state geometry relaxation is much stronger than that in phototautomerization.

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