Solvatochromic Fluorescence Emission of an Anthranol Derivative without Typical Donor–Acceptor Structure: An Experimental and Theoretical Study

2015 ◽  
pp. 150126133710006 ◽  
Author(s):  
Jian Zhang ◽  
Chongyang Zhao ◽  
Heng Liu ◽  
Yanlin Lv ◽  
Rongji Liu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Fluorescence Emission ◽  
Donor Acceptor

Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

2016 ◽  
Vol 145 (24) ◽  
pp. 244705 ◽  
Author(s):  
Shuang-Bao Li ◽  
Yun Geng ◽  
Yu-Ai Duan ◽  
Guang-Yan Sun ◽  
Min Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism ◽  
Donor Acceptor

Theoretical Study on the Correlation between Band Gap, Bandwidth, and Oscillator Strength in Fluorene-Based Donor−Acceptor Conjugated Copolymers

2009 ◽  
Vol 113 (24) ◽  
pp. 8268-8277 ◽  
Author(s):  
Ying-Chieh Hung ◽  
Jyh-Chiang Jiang ◽  
Chi-Yang Chao ◽  
Wei-Fang Su ◽  
Shiang-Tai Lin
Keyword(s):  
Band Gap ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Donor Acceptor ◽  
Conjugated Copolymers

scholarly journals A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

2008 ◽  
Vol 6 (3) ◽  
pp. 400-403 ◽  
Author(s):  
Hafid Anane ◽  
Soufiane Houssame ◽  
Abdelali Guerraze ◽  
Abdeladim Guermoune ◽  
Abderrahim Boutalib ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Lone Pair ◽  
Proton Affinities ◽  
Lone Pair Orbital ◽  
Chlorine Substitution ◽  
Donor Acceptor ◽  
Nitrogen Lone Pair ◽  
The Stability ◽  
N Compounds

AbstractThe complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.

Effects of Anthryl Groups on the Charge Transport and Photovoltaic Properties of Small Triarylamine-Based Donor-Acceptor Molecules: A Joint Experimental and Theoretical Study

2017 ◽  
Vol 2 (22) ◽  
pp. 6296-6303 ◽  
Author(s):  
Yue Jiang ◽  
Clément Cabanetos ◽  
Siriporn Jungsuttiwong ◽  
Domenico Alberga ◽  
Carlo Adamo ◽  
...  
Keyword(s):  
Charge Transport ◽  
Theoretical Study ◽  
Photovoltaic Properties ◽  
Donor Acceptor ◽  
Acceptor Molecules

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

Theoretical study of exciton dissociation through hot states at donor–acceptor interface in organic photocell

2015 ◽  
Vol 17 (19) ◽  
pp. 12538-12544 ◽  
Author(s):  
Tomomi Shimazaki ◽  
Takahito Nakajima
Keyword(s):  
Theoretical Study ◽  
Exciton Dissociation ◽  
Electron Hole ◽  
Donor Acceptor

We theoretically study the dissociation of geminate electron–hole pairs (i.e., excitons) through vibrational hot states at the donor–acceptor interface of organic photocells.

Revealing the interactions between pentagon–octagon–pentagon defect graphene and organic donor/acceptor molecules: a theoretical study

2015 ◽  
Vol 17 (7) ◽  
pp. 4919-4925 ◽  
Author(s):  
Jie-Wei Li ◽  
Yu-Yu Liu ◽  
Ling-Hai Xie ◽  
Jing-Zhi Shang ◽  
Yan Qian ◽  
...  
Keyword(s):  
Fermi Level ◽  
Light Absorption ◽  
Theoretical Study ◽  
Cyano Group ◽  
Infrared Light ◽  
Donor Acceptor ◽  
Acceptor Molecules

The cyano group interacts strongly with 5–8–5 defect graphene, changes the bands near the Fermi level and enhances the infrared light absorption.

The excited states of stilbene and stilbenoid donor-acceptor dye systems. A theoretical study

1993 ◽  
Vol 173 (3) ◽  
pp. 525-537 ◽  
Author(s):  
Wolfgang Rettig ◽  
Bernd Strehmel ◽  
Wilfried Majenz
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Donor Acceptor
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