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

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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 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

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