First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

  • Ria Sinha Roy
  • Avijit Mondal
  • Prasanta K. Nandi
Original Paper
  • 207 Downloads

Abstract

In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis sets. Introduction of Na/K atoms at the axial position of COT and Li, Na, K/Be, Mg, Ca metal atoms and cyanide groups at the equatorial sites leads to lager enhancement of first hyperpolarizability. The ring charge density can account for the variation of first hyperpolarizability. The two state model has been invoked to explain the variation of first hyperpolarizability.

Keywords

Equatorial and axial position of COT First hyperpolarizability Two-state model 

Notes

Acknowledgements

(RSR) acknowledges the UGC BSR (F.7-223/2009 (BSR) for financial support.

Supplementary material

894_2017_3273_MOESM1_ESM.docx (71 kb)
ESM 1 (DOCX 71 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  • Ria Sinha Roy
    • 1
  • Avijit Mondal
    • 1
  • Prasanta K. Nandi
    • 1
  1. 1.Department of ChemistryIndian Institute of Engineering Science and TechnologyShibpurIndia

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