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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Roy RS,Mondal A,Nandi PKdoi
10.1007/s00894-017-3273-4subject
Has Abstractpub_date
2017-03-01 00:00:00pages
93issue
3eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3273-4journal_volume
23pub_type
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