Novel group 13 Lewis superacids and 13–15 donor–acceptor cryptands for hydrogen activation: a theoretical study

2012 ◽  
Vol 14 (43) ◽  
pp. 14911 ◽  
Author(s):  
Alexey Y. Timoshkin ◽  
Keiji Morokuma
Keyword(s):  
Theoretical Study ◽  
Hydrogen Activation ◽  
Group 13 ◽  
Donor Acceptor

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

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 Homogeneous Hydrogen Activation Catalyzed by Cationic Ag(I) Complex

2014 ◽  
Vol 33 (22) ◽  
pp. 6577-6584 ◽  
Author(s):  
Yuan-Ye Jiang ◽  
Hai-Zhu Yu ◽  
Yao Fu
Keyword(s):  
Theoretical Study ◽  
Hydrogen Activation

scholarly journals Unsupported Donor–Acceptor Complexes of Noble Gases with Group 13 Elements

ACS Omega ◽  
2021 ◽  
Author(s):  
Lakhya J. Mazumder ◽  
Amlan J. Kalita ◽  
Shahnaz S. Rohman ◽  
Chayanika Kashyap ◽  
Sabnam S. Ullah ◽  
...  
Keyword(s):  
Noble Gases ◽  
Group 13 ◽  
Donor Acceptor

Theoretical study of hydrogen activation in a hematite cluster

1990 ◽  
Vol 62 (2) ◽  
pp. 199-213 ◽  
Author(s):  
L.J. Rodríguez ◽  
F. Ruette ◽  
M. Rosa-Brussin
Keyword(s):  
Theoretical Study ◽  
Hydrogen Activation

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.

Donor−Acceptor “Dressing” of “Naked” Group 13−15 Cubanes

2009 ◽  
Vol 48 (17) ◽  
pp. 8145-8153 ◽  
Author(s):  
Alexey Y. Timoshkin
Keyword(s):  
Group 13 ◽  
Donor Acceptor

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
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