ChemInform Abstract: A THEORETICAL STUDY OF MOLECULAR STRUCTURE IN THE EXCITED STATE AND MOLECULAR LUMINESCENCE PART 1, AN SCF-CI CALCULATION OF LUMINESCENCE TRANSITIONS AND MOLECULAR STRUCTURE IN EQUILIBRIUM EXCITED STATES OF SOME AROMATIC MOLECULES

1975 ◽  
Vol 6 (5) ◽  
pp. no-no
Author(s):  
FILIP FRATEV ◽  
GEORGE HIEBAUM ◽  
ALEXANDER COCHEV
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Excited States ◽  
Theoretical Study ◽  
Aromatic Molecules ◽  
Molecular Luminescence ◽  
Ci Calculation

scholarly journals Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29589-29597 ◽  
Author(s):  
Jianhui Han ◽  
Xiaochun Liu ◽  
Chaofan Sun ◽  
You Li ◽  
Hang Yin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Intramolecular Proton Transfer ◽  
Great Promise ◽  
Fluorescence Sensing

Harnessing ingenious modification of molecular structure to regulate excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) characteristics holds great promise in fluorescence sensing and imaging.

The Way of Obtain C5H8O+ Fragments Based on Laser-Induced Calculation

2012 ◽  
Vol 152-154 ◽  
pp. 271-275
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Yan Ling Wang ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Imaginary Frequency ◽  
Dissociation Mechanism ◽  
The Way

Abstract：Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. We have investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. Generally, the possible dissociation fragments in the excited state。

Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate

2011 ◽  
Vol 233-235 ◽  
pp. 2871-2874
Author(s):  
Zhi Xong Huang ◽  
Gang Qin ◽  
Ming Zhang ◽  
Yan Qin ◽  
Lian Meng Zhang
Keyword(s):  
Excited State ◽  
Methyl Methacrylate ◽  
Excitation Energy ◽  
Excited States ◽  
Ground State ◽  
Theoretical Study ◽  
Function Theory ◽  
Density Function Theory ◽  
Molecular Structures ◽  
Homo And Lumo

The excited states of methyl methacrylate(MMA) were calculated by CIS method, MMA molecules on the ground and excited states of molecular structures were optimized. The HOMO and LUMO molecular orbitals of MMA molecule are given in the ground state and excited state . The results show that: MMA is excited, the molecular orbital from 27 → 28, the excitation energy is 1.4310eV, Carbon-carbon（C=C）double bonds break.

Excited-state deactivation mechanisms of protonated and neutral phenylalanine: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (37) ◽  
pp. 29032-29039
Author(s):  
Reza Omidyan ◽  
Mitra Ataelahi ◽  
Gholamhassan Azimi
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Excited States ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Bond Stretching ◽  
Minimum Energy Paths ◽  
Electronic Ground

Minimum energy paths (MEPs) of protonated phenylalanine (PheH+) at the electronic ground and S1 (1ππ*) excited states along the Cα–Cβ bond stretching coordinate, following proton transfer to the aromatic chromophore.

scholarly journals Converting the molecular luminescence to ultralong room-temperature phosphorescence via excited states modulation on sulfone-containing heteroaromatics

2021 ◽  
Author(s):  
Zetong Ma ◽  
Zhiqiang Yang ◽  
Lan Mu ◽  
Lisong Deng ◽  
Liangjian Chen ◽  
...  
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Excited States ◽  
Room Temperature ◽  
Relaxation Processes ◽  
Room Temperature Phosphorescence ◽  
Molecular Luminescence

Manipulating molecular orbital properties of excited state, and then the relevant relaxation processes, can greatly alter the emission behaviors of luminophores. Herein we reported a vivid example of this respect...

Calculation and Study on C3H6+ Fragments by Cyclopentanone Ions of the Ring

2014 ◽  
Vol 898 ◽  
pp. 279-282
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Dissociation Mechanism

Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. Studies on the possible way of obtain C2H+4 small fragments by cyclopentanone ion

Sign in / Sign up

Export Citation Format

Share Document