Excimer formation and evolution of excited state properties in discrete dimeric stacking of an anthracene derivative: a computational investigation

2018 ◽  
Vol 20 (17) ◽  
pp. 12129-12137 ◽  
Author(s):  
Yu Gao ◽  
Haichao Liu ◽  
Shitong Zhang ◽  
Qiang Gu ◽  
Yue Shen ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Curves ◽  
Computational Investigation ◽  
Anthracene Derivative ◽  
Formation And Evolution ◽  
State Changes ◽  
Excimer Formation

The potential energy curves show various excimer species. The excited state changes from LE to HLCT during excimer formation.

The mechanism of the excited-state multiple proton transfer reaction for 3-Me-2,6-diazaindole in aqueous solution

2018 ◽  
Vol 5 (18) ◽  
pp. 2749-2753 ◽  
Author(s):  
Jin-Dou Huang ◽  
Huipeng Ma
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Potential Energy Curves ◽  
Water Molecules

The potential energy curves show that(2,6-aza)Indin aqueous solution undergoes a quadruple-proton transfer reaction with the assistance of three water molecules.

Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system

2017 ◽  
Vol 16 (08) ◽  
pp. 1750073 ◽  
Author(s):  
Jian Lv ◽  
Dapeng Yang
Keyword(s):  
Excited State ◽  
Hydrogen Bonds ◽  
Potential Energy ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Potential Energy Curves ◽  
State Process ◽  
The Density Functional Theory ◽  
Intramolecular Hydrogen ◽  
Excited State Process

In this work, we theoretically investigate the properties of excited state process for a novel salicylidene sal-3,4-benzophen (Sal-3,4-B) system, which contains two intramolecular hydrogen bonds (O1-H2[Formula: see text]N3 and O4-H5[Formula: see text]N6). Based on the density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we find these two hydrogen bonds should be strengthened in the S1 state, while the O4-H5[Formula: see text]N6 one could be largely affected upon the excitation process. Analyses about infrared (IR) vibrational spectra about hydrogen bond moieties also confirm this viewpoint. Frontier molecular orbitals (MOs) depict the nature of electronic excited state and support the excited state intramolecular proton transfer (ESIPT) reaction.Two kinds of stepwise potential energy curves of Sal-3,4-B in the S1 state demonstrate that only one proton could be transferred. Also based on constructing potential energy curves, the synergetic situation could be eliminated. Due to the specific ESIPT mechanism for Sal-3,4-B, we successfully explain the previous experiment and provide a reasonable attribution to the second emission peak of experiment.

ON THE DISSOCIATION OF PbF AND BiF MOLECULES

1965 ◽  
Vol 43 (5) ◽  
pp. 829-835 ◽  
Author(s):  
Ran B. Singh ◽  
D. K. Rai
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground States ◽  
Potential Energy Curves ◽  
Empirical Potential ◽  
Dissociation Energies

True potential energy curves have been calculated for the A and X states of BiF and PbF molecules using the Rydberg–Klein–Rees (R.K.R.) method as modified by Vanderslice et al. It has already been shown that by fitting an empirical potential function to the actual potential (R.K.R.) curve of a state we can obtain an idea of the correct dissociation energy of the molecule in that particular state. The three-parameter Lippincott function has been used for this purpose. The resulting dissociation energies for the ground states of PbF and BiF are (2.4 ± 0.2) eV and (2.60 ± 0.2) eV respectively. In PbF a large number of band systems are known, two of which show predissociation in the upper excited state. It has been found possible to account for both of these predissociations in PbF as being due to the A state of the molecule.

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