Impact of Methyl Rotor in the Excited State Level Mixing of Doubly Hydrogen-Bonded Complexes of 2-Pyridone

2008 ◽  
Vol 112 (6) ◽  
pp. 1100-1104 ◽  
Author(s):  
Montu K. Hazra ◽  
Tapas Chakraborty
Keyword(s):  
Excited State ◽  
State Level ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Dynamic Study of Excited State Hydrogen-bonded Complexes of Harmane in Cyclohexane-Toluene Mixtures¶

2007 ◽  
Vol 76 (3) ◽  
pp. 239-246
Author(s):  
Carmen Carmona ◽  
Manuel Balón ◽  
Manuel Galán ◽  
Pilar Guardado ◽  
María A. Muñoz
Keyword(s):  
Excited State ◽  
Dynamic Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Excited-state double-proton transfer of pyrimidines mediated by hydrogen-bonded complexes

2001 ◽  
Vol 265 (2) ◽  
pp. 233-242 ◽  
Author(s):  
M.A. El-Kemary ◽  
H.S. El-Gezawy ◽  
H.Y. El-Baradie ◽  
R.M. Issa
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Structure and excited-state dynamics of 2-aminopyridine van der Waals molecules and hydrogen-bonded complexes

1987 ◽  
Vol 91 (14) ◽  
pp. 3750-3758 ◽  
Author(s):  
James W. Hager ◽  
Gary W. Leach ◽  
David R. Demmer ◽  
Stephen C. Wallace
Keyword(s):  
Excited State ◽  
Van Der Waals ◽  
Van Der Waals Molecules ◽  
Excited State Dynamics ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Time-dependent density functional theory study on excited-state spectral and dynamic properties of hydrogen-bonded complexes formed by DMACA and water

RSC Advances ◽  
2016 ◽  
Vol 6 (82) ◽  
pp. 79196-79203 ◽  
Author(s):  
Dapeng Yang ◽  
Rui Zheng ◽  
Yusheng Wang ◽  
Jian Lv
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Dynamic Properties ◽  
Time Dependent ◽  
Water Molecules ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Tddft Method ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Excited-state spectral and dynamic properties of hydrogen-bonded complexes formed by 4-(dimethylamino)cinnamic acid with water molecules were studied using the TDDFT method.

FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION

2012 ◽  
Vol 11 (03) ◽  
pp. 493-504 ◽  
Author(s):  
YU-HUI LIU ◽  
PAN-WANG ZHOU
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Thermodynamic Equilibrium ◽  
Density Functional ◽  
Cluster Method ◽  
State Potential ◽  
Resolution Of The Identity ◽  
Bond Reorganization ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Time-dependent density functional theory (TDDFT) and second-order coupled cluster method with resolution-of-the-identity approximation (RICC2) were used to investigate the photolysis dynamics of 9-fluorenol (FOH) in alcohols. In this work, a novel mechanism for the accelerated photolysis dynamics of FOH in alcohols is proposed for the first time. The two hydrogen bonds present different effects in the dissociation process of C9–O bond in MeOH⋯FOH⋯MeOH trimer: formation of hydrogen bond MeOH⋯FOH could weaken the C9–O bond, while, hydrogen bond FOH⋯MeOH fastens the bond. Moreover, the thermodynamic equilibrium can be accomplished in both ground and excited states between hydrogen-bonded complexes, since the hydrogen bond reorganization occurs in hundreds of femtosecond upon the excitation. The excited-state potential energy (PE) curves along C9–O bond have been optimized in S1 state. The cleavage of C9–O bond upon the photoexcitation would be facilitated effectively in MeOH⋯FOH dimer. This leads the thermodynamic equilibrium between hydrogen-bonded complexes leaning to the side of MeOH⋯FOH dimer to quench the fluorescence. Therefore, the photolysis of 9-fluorenol in alcohols can be facilitated effectively by MeOH⋯FOH hydrogen bond via excited-state hydrogen bond reorganization. Additionally, the excited-state hydrogen bond reorganization is also the rate-controlling step in photolysis of FOH in alcohols, since there is no barrier in the PE curve of MeOH⋯FOH dimer.

Excited-State Double Proton Transfer in 1-Azacarbazole Hydrogen Bonded Complexes

1996 ◽  
Vol 43 (6) ◽  
pp. 463-472 ◽  
Author(s):  
Chen-Pin Chang ◽  
Fu-Hsiang Yen ◽  
Pi-Tai Chou ◽  
Ching-Yen Wei
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Dynamic Study of Excited State Hydrogen-bonded Complexes of Harmane in Cyclohexane–Toluene Mixtures¶

2002 ◽  
Vol 76 (3) ◽  
pp. 239 ◽  
Author(s):  
Carmen Carmona ◽  
Manuel Balón ◽  
Manuel Galán ◽  
Pilar Guardado ◽  
María A. Muñoz
Keyword(s):  
Excited State ◽  
Dynamic Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded
Sign in / Sign up

Export Citation Format

Share Document