Charge-Transfer-Induced para-Selective sp2 C–H Bond Activation of Arenes by Use of a Hypervalent Iodine Compound: A Theoretical Study

2017 ◽  
Vol 82 (6) ◽  
pp. 2984-2991 ◽  
Author(s):  
Jiyang Zhao ◽  
Shuhua Li
Keyword(s):  
Charge Transfer ◽  
Bond Activation ◽  
Theoretical Study ◽  
Hypervalent Iodine ◽  
Compound A ◽  
Iodine Compound

Mechanism of Metal-Free C–H Activation of Branched Aldehydes and Acylation of Alkenes Using Hypervalent Iodine Compound: A Theoretical Study

2015 ◽  
Vol 80 (18) ◽  
pp. 9264-9271 ◽  
Author(s):  
Julong Jiang ◽  
Romain Ramozzi ◽  
Shin Moteki ◽  
Asuka Usui ◽  
Keiji Maruoka ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hypervalent Iodine ◽  
Compound A ◽  
Metal Free ◽  
Iodine Compound

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
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