Hydrogen-Bond Dynamics in the Excited State of Coumarin 102−Aniline Hydrogen-Bonded Complex†

2003 ◽  
Vol 107 (49) ◽  
pp. 10798-10804 ◽  
Author(s):  
Dipak K. Palit ◽  
Tieqiao Zhang ◽  
Shigeichi Kumazaki ◽  
Keitaro Yoshihara
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Coumarin 102 ◽  
Hydrogen Bond Dynamics ◽  
Hydrogen Bonded

Excited State Hydrogen Bond Dynamics:  Coumarin 102 in Acetonitrile−Water Binary Mixtures

2008 ◽  
Vol 112 (12) ◽  
pp. 2511-2514 ◽  
Author(s):  
Nathan P. Wells ◽  
Matthew J. McGrath ◽  
J. Ilja Siepmann ◽  
David F. Underwood ◽  
David A. Blank
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Binary Mixtures ◽  
Coumarin 102 ◽  
Hydrogen Bond Dynamics

Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

2020 ◽  
Vol 739 ◽  
pp. 137030
Author(s):  
Yelechakanahalli Lingaraju Ramu ◽  
Kandigowda Jagadeesha ◽  
Tavarekere Shivalingaswamy ◽  
Mariyappa Ramegowda
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Hydrogen Bond Dynamics

Exploring excited state properties of 7-hydroxy and 7-methoxy 4-methycoumarin: a combined time-dependent density functional theory/effective fragment potential study

2016 ◽  
Vol 40 (3) ◽  
pp. 2211-2219 ◽  
Author(s):  
Mariyappa Ramegowda ◽  
Keremegaladoddi N. Ranjitha ◽  
Thalashasana N. Deepika
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Effective Fragment Potential ◽  
Bond Stretching ◽  
Hydrogen Bond Dynamics ◽  
Dependent Density

Hydrogen bond dynamics, C–OH bond contracting, O–H bond stretching and O–H⋯O HB strengthening reveal the ESHT in 4MU at the S1state.

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.

Ultrafast Intermolecular Hydrogen Bond Dynamics in the Excited State of Fluorenone

2005 ◽  
Vol 109 (39) ◽  
pp. 8693-8704 ◽  
Author(s):  
Vaishali Samant ◽  
Ajay K. Singh ◽  
G. Ramakrishna ◽  
Hirendra N. Ghosh ◽  
Tapan K. Ghanty ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Intermolecular Hydrogen Bond ◽  
Hydrogen Bond Dynamics

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Hongfei Wang ◽  
Meishan Wang ◽  
Mingliang Xin ◽  
Enfu Liu ◽  
Chuanlu Yang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Excited State ◽  
Excited States ◽  
Intermolecular Hydrogen Bond ◽  
Hydrogen Bond Acceptor ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Hydrogen Bonding Dynamics ◽  
Hydrogen Bonded

AbstractThe time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations and electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated MeNC and MeOH monomers, the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer are calculated by the DFT and TDDFT methods, respectively. An intermolecular hydrogen bond N≡C…H-O is formed between MeNC and methanol molecule. According to Zhao’s rule on the excited-state hydrogen bonding dynamics, we find the intermolecular hydrogen bonds N≡C…H-O are strengthened in electronically excited states of the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer, with the excitation energy of a related excited state being lowered and electronic spectral redshifts being induced. Furthermore, the hydrogen bond strengthening in the electronically excited state plays an important role on the photophysics and photochemistry of MeNC in solutions

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