scholarly journals Thiacrown Ethers Engaged C60 through Charge Transfer: Experimental and Theoretical Study

ACS Omega ◽  
2020 ◽  
Vol 5 (39) ◽  
pp. 25049-25058
Author(s):  
Khaled Al Khalyfeh ◽  
Akef T. Afaneh ◽  
Ali Marashdeh ◽  
Mansour H. Almatarneh ◽  
Ghassab M. Al-Mazaideh ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Thiacrown Ethers

scholarly journals Theoretical study of Charge Transfer simulation At Fe Metal with Ge and ZnO semiconductors Nano devices material

2017 ◽  
Vol 119 ◽  
pp. 325-331 ◽  
Author(s):  
Hadi J.M. Al-Agealy ◽  
Taif Saad Al Maadhede ◽  
B. Al Shafaay ◽  
Raad H. Mjeed ◽  
Ahmed M. Ashweik
Keyword(s):  
Charge Transfer ◽  
Theoretical Study

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

Second hyperpolarizability of multimetallocenes [Cp–Mn–Cp] of Be, Mg and Ca

2015 ◽  
Vol 14 (01) ◽  
pp. 1550002 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Small Variation ◽  
Cooperative Effect ◽  
Second Hyperpolarizability ◽  
Nlo Property ◽  
Metal Atoms ◽  
Bonding Interaction ◽  
Charge Transfer Transitions ◽  
The Difference

Multimetallocene complexes ( Cp – M n– Cp ) of Be , Mg and Ca have been considered for the theoretical study of static second hyperpolarizability using a number of DFT functionals. Owing to the cooperative effect in bonding, beryllium forms multiberyllocene complexes ( Cp – Be n– Cp ) which have sufficient thermal stability with respect to dissociation into neutral fragments up to n = 10. On the other hand, multimetallocene complexes of Mg and Ca are found to be stable for n ≤ 5 which may be due to the weaker covalent bonding interaction between the larger metal atoms. The rather small variation of linear and cubic polarizabilities of Cp – Be n– Cp complexes beyond n = 5 arises from the rather weaker charge transfer transitions. The difference in NLO property among the investigated metal complexes arises from the extent of charge transfer from the terminal metal atoms and the distance between them. The charge transfer at longer distances in the ground state of Mg and Ca complexes leads to more intense electronic transition — the spectroscopic parameters of which strongly favors the enhancement of second hyperpolarizability.

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

Proton-induced collision dynamics on potential prebiotic sulfur species

2018 ◽  
Vol 20 (14) ◽  
pp. 9084-9089 ◽  
Author(s):  
Marie-Christine Bacchus-Montabonel
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Study ◽  
Collision Dynamics ◽  
Sulfur Species ◽  
Hcn Oligomers ◽  
Induced Charge

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

A theoretical study on photophysical properties of triphenylamine-cored molecules with naphthalimide arms and different π-conjugated bridges as organic solar cell materials

2015 ◽  
Vol 17 (3) ◽  
pp. 2094-2103 ◽  
Author(s):  
R. F. Jin ◽  
Y. F. Chang
Keyword(s):  
Charge Transfer ◽  
Solar Cell ◽  
Organic Solar Cell ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Theoretical Investigations

Theoretical investigations show that star-shaped molecules are expected to be promising candidates for charge transfer and donor materials for OSCs.

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