Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach DOI Creative Commons
S. Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: April 17, 2025

Nonlinear optics (NLO) is a fascinating field that explores how intense light interacts with matter. Organic chromophores are regarded as promising materials for nonlinear research due to their properties i.e., easy of process, structural versatility, and instant response NLO effects. Therefore, in current research, comprehensive investigation was carried out on series organic indacenothienothiophene (ITT) based (AOR AO1-AO6) explore through quantum chemical calculations. The DFT TD-DFT methods at M06/6-311G(d,p) level were employed investigate the optoelectronic new designed compounds. parent compound, AOIC taken designing reference molecule (AOR) by substituting one terminal acceptor donor develop push-pull architecture. other derivatives (AO1-AO6) via modulation end-capped AOR benzothiophene (BT) acceptors. These investigations revealed red-shift absorption spectra (λmax = 783-848 nm) reduced HOMO-LUMO energy gap (Egap 1.741-1.956 eV) AO1-AO6 compared 2.040; λmax=743 chloroform. Significant charge transferred from BT acceptors ITT core illustrated DOS, FMOs TDM analyses. All entitled compounds exhibited notable relative AOR. Particularly, AO2 displayed prominent results like < α > 2.790 × 10-22 esu, βtotal 7.027 10-27 esu γtotal 11.440 10-32 among all derivatives. This might be owing unique characteristics such lowest Egap (1.741 hardness (0.871 highest softness (0.574 spectrum (820 AO2. Hence, these calculations substitution moieties incorporation conjugated system played vital role improving aptitude. Overall, ITT-based can considered potential applications field.

Language: Английский

Controlling the Photophysical Properties and Hyperpolarizability Values of Synthesized Indan-1-one Derivatives with Different Position of Bromine Atoms and Molecular Interaction DOI

M. Khadem Sadigh,

Amir Nasser Shamkhali, Zahra Sayyar

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 18, 2025

Language: Английский

Citations

0
Observation of Fascinating Nonlinear Optical Features of Fluorescent Dye in Selected Polar Solvents by Z-Scan and DFT Method DOI

K. Priyadharsini,

A. G. Bharathi Dileepan,

Rohith Ramasamy

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 24, 2025

Language: Английский

Citations

0
Indole-7-carboxaldehyde functionalized silver and gold nanoparticles as novel metal-organic laser power limiting composites DOI
Shradha Lakhera, Meenakshi Rana,

A. Dhanusha

et al.

Photonics and Nanostructures - Fundamentals and Applications, Journal Year: 2025, Volume and Issue: unknown, P. 101386 - 101386

Published: April 1, 2025

Language: Английский

Citations

0
Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach DOI Creative Commons
S. Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: April 17, 2025

Nonlinear optics (NLO) is a fascinating field that explores how intense light interacts with matter. Organic chromophores are regarded as promising materials for nonlinear research due to their properties i.e., easy of process, structural versatility, and instant response NLO effects. Therefore, in current research, comprehensive investigation was carried out on series organic indacenothienothiophene (ITT) based (AOR AO1-AO6) explore through quantum chemical calculations. The DFT TD-DFT methods at M06/6-311G(d,p) level were employed investigate the optoelectronic new designed compounds. parent compound, AOIC taken designing reference molecule (AOR) by substituting one terminal acceptor donor develop push-pull architecture. other derivatives (AO1-AO6) via modulation end-capped AOR benzothiophene (BT) acceptors. These investigations revealed red-shift absorption spectra (λmax = 783-848 nm) reduced HOMO-LUMO energy gap (Egap 1.741-1.956 eV) AO1-AO6 compared 2.040; λmax=743 chloroform. Significant charge transferred from BT acceptors ITT core illustrated DOS, FMOs TDM analyses. All entitled compounds exhibited notable relative AOR. Particularly, AO2 displayed prominent results like < α > 2.790 × 10-22 esu, βtotal 7.027 10-27 esu γtotal 11.440 10-32 among all derivatives. This might be owing unique characteristics such lowest Egap (1.741 hardness (0.871 highest softness (0.574 spectrum (820 AO2. Hence, these calculations substitution moieties incorporation conjugated system played vital role improving aptitude. Overall, ITT-based can considered potential applications field.

Language: Английский

Citations

0