Journal ArticleDOI
Rigid Coumarins: a Complete DFT, TD-DFT and Non Linear Optical Property Study
Sandip K. Lanke,Nagaiyan Sekar +1 more
TLDR
The results show that the absorption maxima and fluorescence emission maxima calculated using the Time-Dependent Density Functional Theory is in good agreement with the available experimental results.Abstract:
The electronic structures and photophysical properties of rigid coumarin dyes have been studied by using quantum chemical methods. The ground-state geometries of these dyes were optimized using the Density Functional Theory (DFT) methods. The lowest singlet excited state was optimized using Time -Dependent Density Functional Theory [TD-B3LYP/6-31G(d)]. On the basis of ground- and excited-state geometries, the absorption and emission spectra have been calculated using the DFT and TD-DFT method. All the calculations were carried out in gas phase and in acetonitrile medium. The results show that the absorption maxima and fluorescence emission maxima calculated using the Time-Dependent Density Functional Theory is in good agreement with the available experimental results. To understand the Non- Linear Optical properties of coumarin dyes we computed dipole moment (μ), electronic polarizability (α), mean first hyperpolarizability (βo) and second hyperpolarizability (γ) using B3LYP density functional theory method in conjunction with 6-31G(d) basis set.read more
Citations
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Journal ArticleDOI
Triphenylamine derived coumarin chalcones and their red emitting OBO difluoride complexes: Synthesis, photophysical and NLO property study
Yogesh Erande,Shantaram Kothavale,Mavila C. Sreenath,Subramaniyan Chitrambalam,Isaac H. Joe,Nagaiyan Sekar +5 more
TL;DR: The auxiliary methoxy aided triphenylamine donors derived coumarin chalcones and their OBO complexes with branched donor-pi-acceptor systems are synthesized and characterized as discussed by the authors.
Journal ArticleDOI
Pyrazole based solid state emissive NLOphores with TICT characteristics: Synthesis, DFT and TDDFT studies
Sandip K. Lanke,Nagaiyan Sekar +1 more
TL;DR: A series of pyrazole based derivatives with large stokes shift have been synthesized from 1,3-dipheny-1H-pyrazole-3-carbaldehyde by reacting with a series of active methylenes and characterized by spectroscopic analysis as discussed by the authors.
Journal ArticleDOI
Coumarin Push-Pull NLOphores with Red Emission: Solvatochromic and Theoretical Approach.
Sandip K. Lanke,Nagaiyan Sekar +1 more
TL;DR: A new class of red emitting extensively conjugated donor-π-acceptor type dyes bearing coumarin units are investigated for nonlinear optical properties anddensity functional theory and time dependent density functional theory computations have been employed to have more understanding of structural, molecular, electronic and photophysical parameters of the cou marin dyes.
Journal ArticleDOI
Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study
TL;DR: In this paper, the optoelectronic properties of five types triphenylamine (TPA)-based dyes, namely, C206, TPA, N(CH3)2 and TPA-SCH3, have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT).
Journal ArticleDOI
Pyrazole based NLOphores: Synthesis, photophysical, DFT, TDDFT studies
Sandip K. Lanke,Nagaiyan Sekar +1 more
TL;DR: In this article, a series of pyrazole-based derivatives have been synthesized from 3-(4-nitrophenyl)-1-pheny-1-H -pyrazoles-3-carbaldehyde with series of active methylene compounds.
References
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Journal ArticleDOI
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