The excited state behavior of cytosine in the gas phase: A TD-DFT study

2014 ◽  
Vol 1040-1041 ◽  
pp. 186-194 ◽  
Author(s):  
Francisco J. Avila Ferrer ◽  
Fabrizio Santoro ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
State Behavior ◽  
Td Dft

The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

2008 ◽  
Vol 112 (35) ◽  
pp. 10769-10772 ◽  
Author(s):  
Yannick Mercier ◽  
Fabrizio Santoro ◽  
Mar Reguero ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft

An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene

2017 ◽  
Vol 95 (12) ◽  
pp. 1303-1307
Author(s):  
Dapeng Yang ◽  
Min Jia ◽  
Jingyuan Wu ◽  
Xiaoyan Song ◽  
Qiaoli Zhang
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Emission Spectra ◽  
Dft Method ◽  
Intramolecular Proton Transfer ◽  
Nonpolar Solvent ◽  
State Behavior ◽  
Functional Theory ◽  
Td Dft ◽  
Intramolecular Hydrogen

A comparison about excited state intramolecular proton transfer (ESIPT) mechanism of a new sensor 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde (3BHC) in polar solvent dimethylformamide (DMF) and nonpolar solvent toluene have been investigated within the framework of the time-dependent density functional theory (TD-DFT) method. The reproduced previous experimental absorption and emission spectra via our calculations reveals the reasonability of the DFT and TD-DFT theoretical level. The staple bond lengths, bond angles, and corresponding infrared vibrational spectra demonstrate that the intramolecular hydrogen bond of 3BHC should be strengthened in both polar DMF and nonpolar toluene. Two kinds of ESIPT mechanisms for different solvents have been put forward; there is a low potential barrier in the ESIPT process in the DMF solvent, whereas there is almost a nonbarrier for the ESIPT process in the toluene solvent. Hence, we could conclude that the ESIPT process of 3BHC sensor is more likely to occur in the nonpolar solvent upon the photoexcitation, based on which, the excited state behavior of 3BHC could be controlled.

Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals

2018 ◽  
Vol 42 (16) ◽  
pp. 13732-13743 ◽  
Author(s):  
Z. C. Wong ◽  
W. Y. Fan ◽  
T. S. Chwee
Keyword(s):  
Energy Transfer ◽  
Excited State ◽  
Excitation Energy ◽  
Excitation Energy Transfer ◽  
Computational Modelling ◽  
Dft Study ◽  
Sequence Of Events ◽  
Td Dft

Range-tuned DFT/TD-DFT improves predicted properties for the sequence of events leading to excitation energy transfer (EET) in bimanes.

A TD-DFT study on the electronic spectrum of Ru(II)L2 [L=bis(5′-methyl-2,2′-bipyridine-6-carboxylato)] in the gas phase and DMF solution

2006 ◽  
Vol 330 (1-2) ◽  
pp. 204-211 ◽  
Author(s):  
Ying Xu ◽  
Wen-Kai Chen ◽  
Mei-Juan Cao ◽  
Shu-Hong Liu ◽  
Jun-Qian Li ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft
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