Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes

2014 ◽  
Vol 16 (38) ◽  
pp. 20586-20597 ◽  
Author(s):  
Adélia A. J. Aquino ◽  
Itamar Borges ◽  
Reed Nieman ◽  
Andreas Köhn ◽  
Hans Lischka
Keyword(s):  
Charge Transfer ◽  
Aromatic Hydrocarbon ◽  
Intermolecular Interactions ◽  
Electron Acceptor ◽  
Charge Transfer Transitions

ADC(2) calculations accurately describe charge transfer transitions in complexes of the tetracyanoethylene electron acceptor and three distinct aromatic donors.

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.

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