NDLI: Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability

Content Provider	Springer Nature Link
Author	Hatua, Kaushik Nandi, Prasanta K.
Copyright Year	2014
Abstract	Double coned inverse sandwich complexes of Gr-IA and Gr-IIA metals have been considered for the theoretical study of electronic structure and second hyperpolarizability by employing density functional theory methods for different exchange and correlation functionals. For the investigated metal complexes the 6-311++G(d,p) basis set can give reliable values of NLO property. The chosen complexes are found to be thermally stable with respect to the dissociation into neutral fragments. Interesting charge transfer interaction has been noted. The replacement of a lighter metal atom with a heavier one leads to the significant enhancement of the longitudinal component of second hyperpolarizability. The relatively much stronger enhancement of second hyperpolarizability has been noted for the alkaline earth metal complexes compared to that of alkali metals. The emergence of second hyperpolarizability of alkali/alkaline earth metal inverse sandwich complexes can be explained qualitatively in terms of the two-state model. The largest magnitude of second hyperpolarizability (~10 7 au) has been predicted for the Ca-C 4 H 4 -Ca complex which may be ascribed to the smallest transition energy and the highest transition moment associated with the most intense linear transition.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	9
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-09-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Double coned inverse sandwich complexes of Gr-IA and Gr-IIA metals Second hyperpolarizability Structure and stability Two-state model Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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