Excited-State Tautomerization of 7-Azaindole in Nonpolar Solution: A Theoretical Study Based on Liquid-Phase Potential Surfaces of Mean Force

2013 ◽  
Vol 9 (8) ◽  
pp. 3557-3566 ◽  
Author(s):  
Hua Fang ◽  
Yongho Kim
Keyword(s):  
Excited State ◽  
Liquid Phase ◽  
Theoretical Study ◽  
Potential Surfaces ◽  
Nonpolar Solution

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

scholarly journals Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

2015 ◽  
Vol 17 (28) ◽  
pp. 18653-18664 ◽  
Author(s):  
Pooria Farahani ◽  
Marcus Lundberg ◽  
Roland Lindh ◽  
Daniel Roca-Sanjuán
Keyword(s):  
Excited State ◽  
Molecular Basis ◽  
Theoretical Study ◽  
Chemical Processes ◽  
State Chemical

We report on the molecular basis of excited-state chemical processes that are induced by intramolecular chemiexcitation rather than by irradiation.

Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine

2003 ◽  
Vol 137 (1-3) ◽  
pp. 1095-1096 ◽  
Author(s):  
Z.M. Su ◽  
Y.H. Kan ◽  
Z.H. Huang ◽  
Y. Liao ◽  
Y.Q. Qiu ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Theoretical Study ◽  
Transfer Characteristics
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