Interaction between new synthesized derivative of (E,E)-azomethines and BN(6,6-7) nanotube for medical applications: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

2017 ◽  
Vol 1146 ◽  
pp. 881-888 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Liudmila Filippovich ◽  
Mehrnoosh Khaleghian ◽  
Evgenij Dikusar ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Geometry Optimization ◽  
Medical Applications ◽  
Homo Lumo

scholarly journals Theoretical research on excited-state intramolecular proton coupled charge transfer modulated by molecular structure

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29662-29669
Author(s):  
Dapeng Yang ◽  
Guang Yang ◽  
Min Jia ◽  
Xiaoyan Song ◽  
Qiaoli Zhang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Energy Barrier ◽  
Theoretical Research ◽  
Small Energy

Charge transfer from O1 to O2 of 3HFN results in proton H1 transfer from O1 to O2 in S1 state, while small energy barrier facilitates proton H1 transfer from O1 to N1 in S1 state of diCN-HBO, which results in charge transfer from O1 to di-cyano.

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