Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

2018 ◽  
Vol 1160 ◽  
pp. 479-487 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Mehrnoosh Khaleghian ◽  
Fatemeh Haji Hajikolaee ◽  
Iryna Balakhanava ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Geometry Optimization ◽  
Adsorption Properties ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document