title: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals.
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.
authors.affiliation: Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711 103, India.
authors.forename: Ria Sinha
authors.initials: RS
authors.lastname: Roy
authors.affiliation: Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711 103, India.
authors.forename: Avijit
authors.initials: A
authors.lastname: Mondal
authors.affiliation: Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711 103, India. nandi_pk@yahoo.co.in.
authors.forename: Prasanta K
authors.initials: PK
authors.lastname: Nandi
keywords: Equatorial and axial position of COT; First hyperpolarizability; Two-state model