A theoretical study of the interaction between [HB≡CH]−, [H2B=CH2]−, and boratabenzene anions with alkali and alkaline earth metals: properties and structures

2011 ◽  
Vol 52 (4) ◽  
pp. 683-689
Author(s):  
R. Ghiasi ◽  
A. Moghimi
Keyword(s):  
Alkaline Earth ◽  
Theoretical Study ◽  
Alkaline Earth Metals

scholarly journals Interactions Between Zinc Oxide and Alkali Metals, Alkaline Earth Metals and Halogens: A Theoretical Study

2017 ◽  
Vol 29 (3) ◽  
pp. 585-588
Author(s):  
Aned de Leon ◽  
Grace Jouanne-Jeraissati ◽  
Agustín Martínez-Contreras
Keyword(s):  
Zinc Oxide ◽  
Alkali Metals ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Alkaline Earth Metals

Coordination of NO2to Alkaline-Earth Metals. A Theoretical Study

1998 ◽  
Vol 102 (3) ◽  
pp. 630-635 ◽  
Author(s):  
Luis Rodríguez-Santiago ◽  
Mariona Sodupe ◽  
Vicenç Branchadell
Keyword(s):  
Alkaline Earth ◽  
Theoretical Study ◽  
Alkaline Earth Metals

Static second hyperpolarizability of Λ shaped alkaline earth metal complexes

2014 ◽  
Vol 13 (05) ◽  
pp. 1450039 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Metal Complexes ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Transition Energy ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Basis Set ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
The Stability

A number of Λ shaped complexes of alkaline earth metals Be , Mg and Ca with varying terminal groups have been considered for the theoretical study of their second hyperpolarizability. The chosen complexes are found to be sufficiently stable and for a chosen ligand the stability decreases in the order: Be -complex > Ca -complex > Mg -complex. The calculated results of second hyperpolarizability obtained at different DFT functionals for the 6-311++G(d,p) basis set are found to be fairly consistent. The Λ shaped ligands upon complex formation with metals lead to strong enhancement of second hyperpolarizability. The highest magnitude of cubic polarizability has been predicted for the metal complex having > C ( C 2 H 5)2 group. For a chosen ligand, the magnitude of second hyperpolarizability increases in the order Be -complex < Mg -complex < Ca -complex which is the order of increasing size and electropositive character of the metal. The variation of second hyperpolarizability among the investigated metal complexes has been explained in terms of the transition energy and transition moment associated with the most intense electronic transition.

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