Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Jan. 25, 2023

A series of derivatives (DOCD2-DOCD6) with D-π-A configuration was designed by substituting various efficient donor moieties via the structural tailoring o-DOC6-2F. Quantum-chemical approaches were used to analyze optoelectronic properties chromophores. Particularly, M06/6-311G(d,p) functional employed investigate non-linear optical (NLO) response (linear polarizability ⟨α⟩, first (βtot) and second ([Formula: see text]tot) order hyperpolarizabilities) derivatives. variety analyses such as frontier molecular orbital (FMO), absorption spectra, transition density matrix (TDMs), states (DOS), natural bond (NBO) global reactivity parameters (GRPs) explore aforementioned FMO investigation revealed that DOCD2 showed least energy gap (1.657 eV) among all compounds an excellent transference charge towards acceptor from donor. Further, DOS pictographs TDMs heat maps also supported results, corroborating presence separation along transitions. NBO analysis π-linker donors possessed positive charges while acceptors retained negative confirming architecture studied compounds. The λmax values chromophores (659.070-717.875 nm) found have broader spectra. GRPs examined utilizing band gaps EHOMO ELUMO for entitled Among derivatives, highest βtot (7.184 × 10-27 esu) [Formula: text]tot (1.676 10-31 esu), in coherence reduced eV), indicating future potentiality NLO materials.

Language: Английский

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Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

The Journal of Physical Chemistry A, Journal Year: 2023, Volume and Issue: 127(47), P. 9895 - 9910

Published: Nov. 16, 2023

In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide derivatives (NBD-Si, i = 1–4). The optical responses of these studied compounds in a polar methanol solvent were simulated use time-dependent density functional theory (TD-DFT) employing Becke-3-Parameter-Lee–Yang–Parr (B3LYP) along with 6-31G(d,p) basis set. computed energy and oscillator strength (f) results complement experimental results. band gap was calculated as difference between lowest unoccupied molecular orbital (LUMO) highest occupied (HOMO). Additionally, states (DOS) computed, providing comprehensive understanding fundamental properties materials further corroborating data. When data derived from ultraviolet/visible (UV/visible) spectroscopic techniques those spectra are analyzed, extracted values match up adequately. addition, NBD-sulfide exhibit large Stokes shift to 85 nm solvent. They hypothesized represent novel paradigm excited-state intramolecular charge transfer (ICT). To understand intrinsic NBD-Si materials, an ICT identified, its direction within molecule evaluated using ratio βvect βtotal, nonlinear (NLO) properties. Moreover, reduced gradient (RDG)-based noncovalent interactions (NCIs) employed characterize type interactions. Furthermore, identified categorized Quantum Theory Atoms Molecules (QTAIM) analysis. Ultimately, combination Hirshfeld surface analysis DFT calculations utilized enhance characterization rationalization NCIs.

Language: Английский

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Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters

Journal of Materials Research and Technology, Journal Year: 2023, Volume and Issue: 24, P. 1882 - 1896

Published: March 16, 2023

Language: Английский

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Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Feb. 1, 2024

Abstract Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current study, we synthesized novel derivatives of N-substituted 2-((5-(3-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide conducted a comprehensive investigation using density functional theory (DFT). These structural hybrids 1,2,4-triazole were through multi-step chemical modifications 3-bromobenzoic acid (1) . Initially, compound 1 was converted into its methyl-3-bromobenzoate (2) which then transformed 3-bromobenzohydrazide (3) The final step involved cyclization 3, producing derivative (4) This intermediate coupled with different electrophiles, resulting formation (7a–7c) Additionally, characterization these triazole-based compounds ( 7a, 7b , 7c ) carried out techniques such as IR, HNMR, UV–visible spectroscopy to understand spectroscopic properties. DFT study utilized M06/6-311G(d,p) investigate geometrical parameters, HOMO–LUMO energies, natural bond orbital analyses, transition matrix (TDM), states, nonlinear optical (NLO) FMO analysis revealed that exhibited lowest band gap value (4.618 eV). Notably, significant linear polarizability (4.195 > × 10 –23 first second hyperpolarizabilities (6.317 –30 4.314 –35 ), signifying potential applications. NLO characteristics imply each our compounds, especially plays crucial part fabricating materials showing promising properties optoelectronic

Language: Английский

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Integration of Open Metal Sites in an Amino-Functionalized Sm(III)–Organic Framework toward Enhanced Third-Order Nonlinear Optical Property

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(39), P. 18173 - 18181

Published: Sept. 13, 2024

A variety of new inorganic and organic materials have emerged to advance laser technologies optical engineering. rational design approach can contribute significantly fabricating nonlinear optically active metal-organic frameworks (MOFs) by considering the underlying structure-property linkage. Here, it has been embarked on a study novel samarium(III) MOF, ([Sm

Language: Английский

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First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Scientific Reports, Journal Year: 2022, Volume and Issue: 12(1)

Published: Nov. 23, 2022

Abstract Now a days, researchers are constantly doing efforts to upgrade the performance of solar based devices with aim increasing role photovoltaic materials in modern hi-tech optoelectronic applications. Realizing recent energy conditions across globe, research is diverted from fullerene non-fullerene electron acceptor moieties this era, considering their remarkable contribution organic cells (OSCs). Therefore, we designed seven novel fused ring chromophores ( MD2 – MD8 ) DOC2C6-2F by structural tailoring different acceptors at end-capped units. DFT study was performed B3LYP functional discover opto-electronic characteristics newly tailored chromophores. Various analysis such as frontier molecular orbitals (FMOs), transition density matrix (TDM), states (DOS), binding (E b ), reorganization energy, open circuit voltage Voc carried out comprehend response . Decrease band gaps (1.940–1.571 eV) wider absorption spectrum (725.690–939.844 nm chloroform) along greater charge transfer rate HOMO towards LUMO were examined derivatives compared MR1 gap = 1.976 eV, λ max 738.221 nm) except MD7 Further, all derivatives, smaller values E (0.252–0.279 than that reference (0.296 eV). These lower indicated higher excitation dissociation lager charger MR1, which further supported DOS and TDM analyses. Additionally, least aforesaid compounds for hole also inspected. Moreover, V oc good noted studied these suitable synthesize OSCs future.

Language: Английский

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Green synthesis of chromonyl chalcone and pyrazoline as potential antimicrobial agents – DFT, molecular docking and antimicrobial studies

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1271, P. 133993 - 133993

Published: Aug. 21, 2022

Language: Английский

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Spectroscopic elucidation, quantum chemical computations (FMO, HOMO–LUMO, MEP, NLO), and biological activity on some novel heterocyclic compounds using 3-substituted-6,8-dimethylchromones

Synthetic Communications, Journal Year: 2024, Volume and Issue: 54(18), P. 1523 - 1550

Published: Aug. 28, 2024

The chemical transformations of substituted chromones 1a–c were examined toward some nucleophiles namely dimedone (R1), 4-hydroxycoumarin (R2) and 4-hydroxy-1-methylquinolin-2(1H)-one (R3). DFT computation at the B3LYP/6-311 G(d,p) level theory was used to perform theoretical computations for produced compounds. HOMO LUMO analyses performed determine electronic charge distribution reactivity molecules. Molecular electrostatic potential (MEP) surface analysis utilized predict molecule's reactive sites. Moreover, studied compounds showed NLO characteristics, where they have first order hyperpolarizability greater than urea. In addition, GIAO method estimate 1H-NMR 13C-NMR shifts; findings compared with experimental values. Testing generated antibacterial anticancer activities revealed varied degrees inhibitory effect. According Lipinski, Veber, Egen rules, these exhibit physicochemical properties.

Language: Английский

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

RSC Advances, Journal Year: 2024, Volume and Issue: 14(2), P. 1169 - 1185

Published: Jan. 1, 2024

Herein, a series of compounds (TPD1–TPD6) having D–π–A architecture was quantum chemically designed via the structural modulation TPR.

Language: Английский

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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde

Structural Chemistry, Journal Year: 2024, Volume and Issue: 35(5), P. 1577 - 1587

Published: March 4, 2024

Language: Английский

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