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Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor

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Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor

Content Provider	Springer Nature Link
Author	Janjua, Muhammad Ramzan Saeed Ashraf
Copyright Year	2017
Abstract	In this research article, a series of compounds have been designed to investigate the nonlinear optical (NLO) response. The electronic structures, absorption spectra and nonlinear optical response have been calculated by employing quantum chemical methods. The new design of dyes has been proposed by the structural modification of π-spacers/conjugated systems (CS) and terminal acceptors (TA). The quantum modeling and design is based on three phases; in every phase different π-spacer (CS1–CS2) with the acceptors (TA1–TA5) are used around central quinoxaline group. DFT and TDDFT calculations are performed to shed light on how structural modification influences the NLO properties. Polarizability (α), hyperpolarizability (β) and absorption wave length are calculated. These strategies indicate that the thiazole-based conjugated systems (CS2) offer relatively an effective way to improve NLO response. This theoretical framework might be useful to design other organic dyes in the field of electro-optics.The DFT and TDDFT calculations have been performed to shed light on how structural modification influences the NLO properties. Impact of various terminal acceptors (TA) and conjugated systems (CS) has been systematically studied.
Starting Page	2041
Ending Page	2054
Page Count	14
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	14
Issue Number	9
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-05-18
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Analytical Chemistry Polarizability Physical Chemistry Molecular modeling Density functional theory Biochemistry Inorganic Chemistry Nonlinear optics Organic dyes Hyperpolarizability Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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