Solvent effects on molecular spectra. II. Simulations of hydrated clusters and dilute solutions of pyrimidine in its lowest (n,π*) singlet excited state

1993 ◽  
Vol 99 (3) ◽  
pp. 1496-1507 ◽  
Author(s):  
J. Zeng ◽  
N. S. Hush ◽  
J. R. Reimers
Keyword(s):  
Excited State ◽  
Solvent Effects ◽  
Molecular Spectra ◽  
Singlet Excited State ◽  
Dilute Solutions ◽  
Hydrated Clusters

scholarly journals Competition between excited state proton and OH− transport via a short water wire: solvent effects open the gate

2014 ◽  
Vol 16 (26) ◽  
pp. 13047-13051 ◽  
Author(s):  
Gül Bekçioğlu ◽  
Christoph Allolio ◽  
Maria Ekimova ◽  
Erik T. J. Nibbering ◽  
Daniel Sebastiani
Keyword(s):  
Excited State ◽  
Exchange Reaction ◽  
Quantum Chemical Calculations ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Proton Exchange ◽  
Acid Base

We investigate the acid–base proton exchange reaction in a microsolvated bifunctional chromophore by means of quantum chemical calculations.

Electronic spectra and excited-state dynamics of acridine and its hydrated clusters

2017 ◽  
Vol 146 (13) ◽  
pp. 134311
Author(s):  
Colin Harthcock ◽  
Jie Zhang ◽  
Wei Kong ◽  
Masaaki Mitsui ◽  
Yasuhiro Ohshima
Keyword(s):  
Excited State ◽  
Electronic Spectra ◽  
Excited State Dynamics ◽  
Hydrated Clusters

Amino derivatives of symmetric 1,3,5-triphenylbenzene. Nature of the polar singlet excited state.

1993 ◽  
Vol 176 (1) ◽  
pp. 195-213 ◽  
Author(s):  
G. Verbeek ◽  
S. Depaemelaere ◽  
M. Van der Auweraer ◽  
F.C. De Schryver ◽  
A. Vaes ◽  
...  
Keyword(s):  
Excited State ◽  
Singlet Excited State ◽  
Amino Derivatives ◽  
Derivatives Of

Thionine–graphene oxide covalent hybrid and its interaction with light

2017 ◽  
Vol 19 (22) ◽  
pp. 14412-14423 ◽  
Author(s):  
Ewelina Krzyszkowska ◽  
Justyna Walkowiak-Kulikowska ◽  
Sven Stienen ◽  
Aleksandra Wojcik
Keyword(s):  
Electron Transfer ◽  
Graphene Oxide ◽  
Excited State ◽  
Transfer Process ◽  
Singlet Excited State ◽  
Functionalized Graphene ◽  
Electron Transfer Process ◽  
Functionalized Graphene Oxide ◽  
Back Electron Transfer

Quenching of the thionine singlet excited state in covalently functionalized graphene oxide with an efficient back electron transfer process.

The photocycloaddition of dibenzoylmethanatoboron difluoride (DBMBF2) with conjugated enones and en-esters

1993 ◽  
Vol 71 (6) ◽  
pp. 846-854 ◽  
Author(s):  
Yuan L. Chow ◽  
Shi-Sen Wang ◽  
Xian-En Cheng
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Ring Opening ◽  
Electron Donors ◽  
Head Orientation ◽  
Singlet Excited State ◽  
Methyl Substitution ◽  
Unsaturated Ketones ◽  
Dibenzoylmethanatoboron Difluoride

Dibenzoylmethanatoboron difluoride (DBMBF2), the BF2 complex of dibenzoylmethane, reacted from its singlet excited state with α,β-unsaturated ketones and esters to give 1,5-diketones by a [2+2] cycloaddition and ring-opening sequence in an analogous pathway to that observed in the photocycloaddition to olefins and dienes. The present photoreaction is unexpected since conjugated enones and en-esters are poor electron donors to comply with the previously proposed charge transfer requirement in DBMBF2 photoreactions. The photocycloaddition to these substrates was highly regioselective and stereoselective, giving the head-to-head orientation, which could be enhanced by α-methyl substitution; β-methyl substitution increased the alternate head-to-tail orientation. The photolysis of a mixture of DBMBF2 and a cyclic enone also caused the latter to dimerize to give head-to-head and head-to-tail dimers in significant yields. These photodimerizations were apparently caused by DBMBF2 sensitization. The mechanism of the sensitization is discussed.

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