Experimental and Theoretical Studies on the Intramolecular Charge-Transfer Emission of Phenyldisilanes

1999 ◽  
Vol 103 (17) ◽  
pp. 3144-3154 ◽  
Author(s):  
Masataka Yamamoto ◽  
Takako Kudo ◽  
Mitsuo Ishikawa ◽  
Seiji Tobita ◽  
Haruo Shizuka
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies of charge transfer and deuterium ion transfer between D2O+ and C2H4

2004 ◽  
Vol 121 (8) ◽  
pp. 3495-3506 ◽  
Author(s):  
Li Liu ◽  
Xiaohui Cai ◽  
Yue Li ◽  
Elizabeth Richards O’Grady ◽  
James M. Farrar
Keyword(s):  
Charge Transfer ◽  
Theoretical Studies ◽  
Ion Transfer ◽  
Experimental And Theoretical Studies

scholarly journals Triphenylamine-Merocyanine-Based D1-A1-π-A2/A3-D2 Chromophore System: Synthesis, Optoelectronic, and Theoretical Studies

2019 ◽  
Vol 20 (7) ◽  
pp. 1621 ◽  
Author(s):  
Pedada Srinivasa Rao ◽  
Avinash L. Puyad ◽  
Sidhanath V. Bhosale ◽  
Sheshanath V. Bhosale
Keyword(s):  
Charge Transfer ◽  
Small Molecules ◽  
Intramolecular Charge Transfer ◽  
Energy Levels ◽  
Fluorescence Emission ◽  
Theoretical Studies ◽  
Computational Studies ◽  
Lumo Energy ◽  
Strong Electron ◽  
System Synthesis

donor–acceptorDonor–acceptor–π–acceptor–donor (D1-A1-π-A2/A3-D2)-type small molecules, such TPA-MC-2 and TPA-MC-3, were designed and synthesized starting from donor-substituted alkynes (TPA-MC-1) via [2 + 2] cycloaddition−retroelectrocyclization reaction with tetracyanoethylene (TCNE) and 7,7,8,8-tetracyanoquinodimethane (TCNQ) units, respectively. TPA-MC-2 and TPA-MC-3 chromophores differ on the A2/A3 acceptor subunit, which is 1,1,4,4-tetracyanobutadiene (TCBD) and a dicyanoquinodicyanomethane (DCQDCM), respectively. Both the derivative bearing same donors D1 (triphenylamine) and D2 (trimethylindolinm) and also same A1 (monocyano) as an acceptor, tetracyano with an aryl rings as the π-bridging moiety. The incorporation of TCNE and TCNQ as strong electron withdrawing units led to strong intramolecular charge-transfer (ICT) interactions, resulting in lower LUMO energy levels. Comparative UV–Vis absorption, fluorescence emission, and electrochemical and computational studies were performed to understand the effects of the TCNE and TCNQ subunits incorporated on TPA-MC-2 and TPA-MC-3, respectively.

Synthesis and Study of Novel Benzothiazole Derivatives with Potential Nonlinear Optical Properties

2007 ◽  
Vol 72 (8) ◽  
pp. 1069-1093 ◽  
Author(s):  
Ivica Sigmundová ◽  
Pavol Zahradník ◽  
Dušan Loos
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
Theoretical Studies ◽  
Chemical Parameters ◽  
Benzothiazole Derivatives ◽  
Physico Chemical ◽  
Acceptor Group ◽  
Pull Systems

The synthesis of new benzothiazole push-pull systems as candidates for NLO-phores is described. Spectral (UV/VIS and solvatochromic) and theoretical studies (electronic properties based on semiempirical AM1 and PM3 methods) of the prepared compounds were carried out. The structure and physico-chemical parameters affecting the push-pull character and intramolecular charge transfer (ICT) of the studied compounds have been investigated and compounds with enhanced hyperpolarizability β have been predicted. The benzothiazolium salts were found to be much more effective NLO-phores in comparison with the corresponding neutral benzothiazoles. The 4-NPh2 group is the most effective donor. The extension of conjugated bridge improves the studied NLO characteristics. An additional acceptor group bonded to the heterocycle causes a red shift of λmax but does not increase hyperpolarizability.

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