Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D-π-A dithiophene-based compounds.

Context: Nonlinear optics (NLO) is an interesting field that discloses the interaction between intense light and matter, leading to a deeper understanding of NLO phenomena. Organic chromophores are considered as promising materials for NLO due to their exceptional structural versatility, ease of processing, and rapid response to NLO effects. Functional materials based on thiophene have been indispensable in advancing organic optoelectronics.

Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push-Pull Configuration the Quantum Chemical Approach.

Organic-based nonlinear optical (NLO) materials may be used in many optical-electronic systems and other next-generation defense technologies. With the importance of NLO materials, a series of push-pull architecture (D-π-A) derivatives (-) were devised from through structural alteration of different efficient donor heterocyclic groups. Density functional theory-based computations were executed at the MPW1PW91/6-31G(d,p) level to explore the NLO behavior of the derivatives.

Influence of acceptors on the optical nonlinearity of 5-4-oxa-1,6,9-trithia-cyclopenta[]-as-indacene-based chromophores with a push-pull assembly: a DFT approach.

Herein, a series of compounds (TPD1-TPD6) having a D-π-A architecture was quantum chemically designed the structural modulation of TPR. Quantum chemical calculations were employed to gain a comprehensive insight into the structural and optoelectronic properties of the designed molecules at the M06/6-311G(d,p) level. Interestingly, all the designed chromophores displayed narrow energy gaps (2.

Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives structural variations: a DFT approach.

Herein, a series of indacenodithiophene-based derivatives (TNPD1-TNPD6) were designed having D-π-A architecture end capped acceptor modulation of a reference molecule (TNPR) to investigate nonlinear optical (NLO) behavior. Quantum chemical calculations were accomplished to examine electronic, structural and optical properties utilizing a density functional theory (DFT) approach at M06 functional with 6-311G(d,p) basis set. For this, natural bond orbitals (NBOs), density of states (DOS), frontier molecular orbitals (FMOs), transition density matrix (TDM) and non-linear optical (NLO) analyses were performed for TNPR and TNPD1-TNPD6.

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations.

Herein, we report the quantum chemical results based on density functional theory for the polarizability () and first hyperpolarizability () values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM - have been designed by structural tailoring of the synthesized chromophore 4,4'-(buta-1,3-diyne-1,4-diyl) dianiline () and the influence of the D and A moieties on and was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM ( and -) were explored through B3LYP level of DFT and 6-31G(d,p) basis set.