Characterization of hydroxyl groups on water-reactedSi(001)−2×1using synchrotron radiation O1score-level spectroscopies and core-excited state density-functional calculations

2007 ◽  
Vol 76 (8) ◽  
Author(s):  
S. Carniato ◽  
J.-J. Gallet ◽  
F. Rochet ◽  
G. Dufour ◽  
F. Bournel ◽  
...  
Keyword(s):  
Excited State ◽  
Synchrotron Radiation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
State Density ◽  
Hydroxyl Groups

scholarly journals 8-(Pyridin-2-yl)quinolin-7-ol as a Platform for Conjugated Proton Cranes: A DFT Structural Design

Micromachines ◽  
2020 ◽  
Vol 11 (10) ◽  
pp. 901 ◽  
Author(s):  
Anton Georgiev ◽  
Liudmil Antonov
Keyword(s):  
Excited State ◽  
Structural Design ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
State Density ◽  
Strong Electron ◽  
Functional Theory ◽  
Substituted Pyridines ◽  
Donor Acceptor ◽  
Enol Tautomer

Theoretical design of conjugated proton cranes, based on 7-hydroxyquinoline as a tautomeric sub-unit, has been attempted by using ground and excited state density functional theory (DFT) calculations in various environments. The proton crane action request existence of a single enol tautomer in ground state, which under excitation goes to the excited keto tautomer through a series of consecutive excited-state intramolecular proton transfer (ESIPT) steps with the participation of the crane sub-unit. A series of substituted pyridines was used as crane sub-units and the corresponding donor-acceptor interactions were evaluated. The results suggest that the introduction of strong electron donor substituents in the pyridine ring creates optimal conditions for 8-(pyridin-2-yl)quinolin-7-ols to act as proton cranes.

scholarly journals Excited-state density functional theory

2012 ◽  
Vol 388 (1) ◽  
pp. 012011 ◽  
Author(s):  
Manoj K Harbola ◽  
M Hemanadhan ◽  
Md Shamim ◽  
P Samal
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory

Bridging Hydroxyl Groups in Faujasite:  Periodic vs Cluster Density Functional Calculations

1999 ◽  
Vol 103 (19) ◽  
pp. 3772-3777 ◽  
Author(s):  
Jörg-Rüdiger Hill ◽  
Clive M. Freeman ◽  
Bernard Delley
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hydroxyl Groups ◽  
Cluster Density
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