The polarizability and the second hyperpolarizability of tetrakis(phenylethynyl)ethene and several of its lithiated derivatives

Theologitis, M; Screttas, GC; Raptis, SG; Papadopoulos, MG

dc.contributor.author	Theologitis, M	en
dc.contributor.author	Screttas, GC	en
dc.contributor.author	Raptis, SG	en
dc.contributor.author	Papadopoulos, MG	en
dc.date.accessioned	2014-03-01T01:15:19Z
dc.date.available	2014-03-01T01:15:19Z
dc.date.issued	1999	en
dc.identifier.issn	0020-7608	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13435
dc.subject	Conjugated polymers	en
dc.subject	Hyperpolarizabilities	en
dc.subject	PM3	en
dc.subject	Polarizabilities	en
dc.subject	Tetrakis(phenylethynyl)ethene	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Mathematics, Interdisciplinary Applications	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	2ND HYPERPOLARIZABILITY	en
dc.subject.other	STATIC POLARIZABILITIES	en
dc.subject.other	SEMIEMPIRICAL METHODS	en
dc.subject.other	ORGANIC-MOLECULES	en
dc.subject.other	PARAMETERS	en
dc.subject.other	OPTIMIZATION	en
dc.subject.other	ABINITIO	en
dc.subject.other	POLYENES	en
dc.subject.other	ISOMERS	en
dc.subject.other	SYSTEM	en
dc.title	The polarizability and the second hyperpolarizability of tetrakis(phenylethynyl)ethene and several of its lithiated derivatives	en
heal.type	journalArticle	en
heal.identifier.primary	10.1002/(SICI)1097-461X(1999)72:3<177::AID-QUA2>3.0.CO;2-3	en
heal.identifier.secondary	http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:3<177::AID-QUA2>3.0.CO;2-3	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	The polarizability (alpha) and the second hyperpolarizability (gamma) of tetrakis(phenylethynyl)ethene (TPEE) are compared and analyzed in connection with the properties (alpha, gamma) of a series of selected/designed molecules having different conjugation patterns. Several Lithiated derivatives of TPEE are designed and shown to have very enhanced second hyperpolarizabilities; for example, one of the lithiated TPEE has a 1.6 x 10(3) times larger second hyperpolarizability than that of benzene. The potential of the proposed derivatives for applications in photonics is noted. The polarizabilities and the hyperpolarizabilities of the considered molecules have been computed employing the PM3 method which has been proven to be adequate for the present comparative study. (C) 1999 John Wiley & Sons, Inc.	en
heal.publisher	JOHN WILEY & SONS INC	en
heal.journalName	International Journal of Quantum Chemistry	en
dc.identifier.doi	10.1002/(SICI)1097-461X(1999)72:3<177::AID-QUA2>3.0.CO;2-3	en
dc.identifier.isi	ISI:000078681700002	en
dc.identifier.volume	72	en
dc.identifier.issue	3	en
dc.identifier.spage	177	en
dc.identifier.epage	187	en