Computational study on optical and NLO properties of Donor-Acceptor interaction molecules containing triazolobenzothiadiazole or benzothiadiazole central acceptor core

2021 ◽  
Author(s):  
Lijing Gong ◽  
Xiangyu Zhang ◽  
Cheng Ma
Keyword(s):  
Computational Study ◽  
Dft Theory ◽  
Acceptor Interaction ◽  
Nlo Properties ◽  
Td Dft ◽  
Donor Acceptor

In this paper, based on the reported OTTAB, OTTTB and eight newly designed compounds, the DFT/TD-DFT theory is utilized to study the influence of the electron-accepting ability of the central...

Design of nickel donor–acceptor dithiolenes for 2nd order nonlinear optics: an experimental and computational study

2019 ◽  
Vol 43 (32) ◽  
pp. 12570-12579 ◽  
Author(s):  
Salahuddin S. Attar ◽  
Luciano Marchiò ◽  
Luca Pilia ◽  
Maria F. Casula ◽  
Davide Espa ◽  
...  
Keyword(s):  
Nonlinear Optics ◽  
Energy Absorption ◽  
Computational Study ◽  
Low Energy ◽  
Nlo Properties ◽  
Donor Acceptor ◽  
The Relationship ◽  
Donor Capability

This study, concerning the influence on the NLO properties of a remote functionality in the donor of D–Ni–A dithiolenes 1–4, allows to point out the relationship between NLO properties and the donor capability in modulating the low-energy absorption.

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

2018 ◽  
Vol 20 (5) ◽  
pp. 3581-3591 ◽  
Author(s):  
Haydar Taylan Turan ◽  
Oğuzhan Kucur ◽  
Birce Kahraman ◽  
Seyhan Salman ◽  
Viktorya Aviyente
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Photovoltaic Materials ◽  
Td Dft ◽  
Organic Photovoltaic Materials ◽  
Donor Acceptor

80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

scholarly journals In-Depth Investigation of a Donor–Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property

ACS Omega ◽  
2020 ◽  
Vol 5 (33) ◽  
pp. 21271-21287
Author(s):  
Huynh Thi Phuong Loan ◽  
Thanh Q. Bui ◽  
Tran Thi Ai My ◽  
Nguyen Thi Thanh Hai ◽  
Duong Tuan Quang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Group 14 ◽  
Acceptor Interaction ◽  
Group 13 ◽  
Donor Acceptor ◽  
Heavy Group

Repeatable adhesion by proton donor-acceptor interaction of polymer brushes

Polymer ◽  
2017 ◽  
Vol 119 ◽  
pp. 167-175 ◽  
Author(s):  
Hayato Yoshioka ◽  
Chiharu Izumi ◽  
Miki Shida ◽  
Kazuo Yamaguchi ◽  
Motoyasu Kobayashi
Keyword(s):  
Polymer Brushes ◽  
Proton Donor ◽  
Acceptor Interaction ◽  
Donor Acceptor

Apparent donor-acceptor interaction between nitroaromatics and acetonitrile

1992 ◽  
Vol 21 (1) ◽  
pp. 105-108 ◽  
Author(s):  
Daniel C. Leggett ◽  
Paul H. Miyares ◽  
Thomas F. Jenkins
Keyword(s):  
Acceptor Interaction ◽  
Donor Acceptor
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