New side-chain azo-polymers for optical applications: synthesis and characterization

Spiridon, Mitica Cezar; Jerca, Florica Adriana; Jerca, Valentin Victor; Vuluga, Dumitru Mircea; Vasilescu, Dan Sorin

doi:10.1117/12.965884

Cited by 3 publications

(1 citation statement)

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“…Several theoretical and experimental studies have focused their attention on the understanding and design of new chromophores with large quadratic NLO properties such as azoic compounds. [30][31][32][33][34][35][36][37][38] Several factors influence the electrons distribution and the nature of the HOMO and LUMO orbital. Some of these factors are noncentrosymetry, molecular geometry and the forces of the donor and acceptor electron groups.…”

Section: Resultsmentioning

confidence: 99%

Theoretical study of nonlinear optical properties of some azoic dyes

Hadji¹,

Rahmouni²

2015

Mediterr.J.Chem

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In this paper we presented semi-empirical PM3, ab-initio (HF, MP2) and DFT (B3LYP, B3PW91) calculation of the dipole moment, polarizability, and first hyperpolarizability of some azoics dyes derivatives which have electron donor and electron acceptor groups on either sides. The first hyperpolarizability of these molecules was calculated with PM3 method, HF/6-31G**, HF/6-31+G**, HF/6-31++G**, DFT with both B3LYP and B3PW91 functional and MP2/6-31++G** based on finite field approach using GAUSSIAN03 program. The effects of the intramolecular charge transfer (ICT) from the donor to the acceptor groups on the molecular geometry and atomic charge distribution of these NLO (nonlinear optical) chromophores are derived from the corresponding HF, MP2 and DFT calculations. The variation of these properties have also been correlated to E (HOMO-LUMO) gap and to the nature of the highest occupied molecular orbital HOMO and the lowest unoccupied molecular orbital HOMO. This study reveals that the azoics dyes derivatives have large hyperpolarizability values; hence they may be used in the development of nonlinear optical materials.

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