Spectroscopy and second hyperpolarizability of odd spin states of acetonitrile: Theoretical study

Kharat, Bhagwat; Naganathappa, Mahadevappa; Jagrut, Vasant B.; Chaudhari, Ajay

doi:10.1016/j.saa.2021.120389

Cited by 2 publications

(3 citation statements)

References 49 publications

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“…In literature, frontier molecular orbitals (FMOs) and natural transitions orbitals (NTOs) have been employed to study and visualize the ICT. [34][35][36] Even some studies have shown a correlation between the HOMO-LUMO gap and hyperpolarizabilities and ICT. [36][37][38] Frontier molecular orbitals and HOMO-LUMO gap for the three conformers were collected in the Supporting Information and NTOs for the first and second dominant electronic transitions were visualized at the CAM-B3LYP/6-31G(d,p) (Figure 5).…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the analysis of the charge transfer in the three structures seems to be essential. In literature, frontier molecular orbitals (FMOs) and natural transitions orbitals (NTOs) have been employed to study and visualize the ICT [34–36] . Even some studies have shown a correlation between the HOMO‐LUMO gap and hyperpolarizabilities and ICT [36–38] …”

Section: Resultsmentioning

confidence: 99%

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A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

et al. 2022

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Push-pull organic compounds with π-conjugated backbones are attracting considerable interest in terms of their highly efficient (NLO) non-linear optical effects. In this respect, cyano groups constitute one of the strongest electron acceptors suitable for NLO materials. We herein report the first 1,1,4,4tetracyanobutadiene (TCBD) spirobifluorene (SBF) through a double [2 + 2] cycloaddition-retroelectrocyclization. Enantiomeric resolution by HPLC using a chiral stationary phase (CSP) and theoretical calculations unveiled not only the nature of the potential energy surface, but also the absolute configuration of each enantiomer. Since both the presence of strong donor and acceptor, as well as the intrinsic non-centrosymmetric character of chiral compounds are a prerequisite for the development of NLO properties, the first hyperpolarizability of the developed system was theoretically calculated. The results suggested a strong dependence on the conformation and an intensity enhancement for certain conformers of 1 as compared to its allenic TCBD analogue. Therefore, the present study opens a new class of SBF compounds suitable for NLO applications.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

et al. 2022

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“…Designing D1-D5 molecules through an end-capped acceptor substitution of R. In the present study, Gaussian 16 software 37,38 was used for quantum chemical computations and Gaussview 6.0 39 was employed for visualization of results. Initially four different functional, B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD with basis set, 6-31G (d, p) 17,40,41 were used to optimize the geometry of the reference molecule by comparing its theoretical and experimental λ max values.…”

Section: Computational Detailmentioning

confidence: 99%

In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells

Kousar¹,

Zafar²,

Rani³

et al. 2023

J of Physical Organic Chem

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Organic solar cells (OSCs) have grabbed the attention of researchers due to good power conversion efficiency, low cost, and ability to compensate for light deficit. The aim of the present research work is to increase the efficiency of previously synthesized reference (R) molecule 2,2′‐((2Z,2′Z)‐(((4,4′‐dimethyl‐[2,2′‐bithiazole]‐5,5′‐diyl)bis(4‐(2‐butyloctyl)thiophene‐5,2‐diyl))bis (methaneylylidene))bis(5,6‐dichloro‐3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile by improving its photovoltaic properties via end cap engineering. Five new acceptors, namely, E1, E2, E3, E4, and E5, are used to substitute the end group of reference molecule. Several parameters have been analyzed using density functional theory including the absorption maxima, charge transfer analysis, frontier molecular orbital (FMO), open circuit voltage (Voc), density of states (DOS), photochemical characteristics, transition density matrix (TDM), and the electron‐hole reorganization energies to evaluate the efficiency of specially engineered molecules. All the engineered molecules (D1‐D5) had smaller energy gap (4.50–4.71 eV) compared with reference (4.75 eV) and absorption maxima in the range of 443.37–482.67 nm in solvent phase due to end‐cap acceptor modification. Fabricated molecules (D1‐D5) showed smaller electron reorganizational energy values (0.18–0.27 eV) and Voc ranging from 1.94 to 2.40 eV. Designed molecule D3 being an acceptor when blended with donor polymer (PTB7‐Th) portrayed highest charge transfer capability owing to its smallest energy gap (4.50 eV) among all the engineered molecules. D5 molecule exhibits higher Voc (2.40 eV), greater LHE (0.9988), and superior result of fill factor (94.15%) as compared with R, which leads to improve the efficiency of OSCs. Theoretical findings illustrated the superior behavior of all the designed molecules making them suitable aspirants to construct efficient OSC devices.

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Spectroscopy and second hyperpolarizability of odd spin states of acetonitrile: Theoretical study

Cited by 2 publications

References 49 publications

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells

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