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Theoretical Estimation of Non Linear Optical Properties of Organic Framework Containing p-Nitroaniline Linked to Naphthalene/azanaphthalene Through Saturated Carbon Chain

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1TitleTitle of DocumentTheoretical Estimation of Non Linear Optical Properties of Organic Framework Containing p-Nitroaniline Linked to Naphthalene/azanaphthalene Through Saturated Carbon Chain
2CreatorAuthor's name, affiliation, country ANJU LINDA VARGHESE1* and M. GEORGE2
1Department of Chemistry, Catholicate College, Pathanamthitta-689 645, India
2Department of Chemistry, Sacred Heart College (Autonomous), Thevara, Kochi-682013, India
3SubjectDicipline(s) Chemical Science
3SubjectKeywords NLO, Hyperpolarizability, BPV86, B3LYP and M-06
4DescriptionAbstract Nonlinear optical (NLO) properties of N-substituted p-nitroaniline molecules, N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline (1), N-[3-(2,4,5-triazanaphthalene-1-yloxy)butyl]-4-nitro-aniline (2) and N-[3-(2,4,5,7-tetraazanaphthalene-1-yloxy)butyl]-4-nitroaniline (3) have been calculated theoretically. The theoretical calculations were performed with three different hybrid density functional theories (DFT) i.e. BPV86, B3LYP and M-06 with 6-31++G (d,p) basis set. These molecular systems exhibit large first static hyperpolarizabilities. The optical response of these molecular systems is compared with that of p-nitroaniline, which is an excellent NLO dye. The result shows that, naphthalene or azanaphthalene derivatives of p-nitroaniline, exhibit large hyperpolarizability than p-nitroaniline and hence can be recommended for photovoltaic device fabrication.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2018.1530
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  7 , Number  (4), (2018)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
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