Indole-Based NLOphoric Donor-π-Acceptor Styryl Dyes: Synthesis, Spectral Properties and Computational Studies

Chemate, Santosh; Sekar, Nagaiyan

doi:10.1007/s10895-016-1901-5

Cited by 13 publications

(9 citation statements)

References 81 publications

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“…Thus, rather the 1 Σ or 5 Σ is assumed as the ground state. Both would align with the weak IR stretching frequency observed [2]. Moreover, the calculated distance for the singlet state with HF level of theory is the closest to the experimental values from all different spin states investigated.…”

Section: Discussionsupporting

confidence: 83%

“…The Wigner-Witmer rules predict a 7 Σ state for MnF and the state is indeed reported to be the ground state. [2,3] However, assuming the state is the true ground state, it would mean there is no bond present, as there are essentially six unpaired electrons. However, a bond was observed experimentally in isolated matrix experiments for MnF [2].…”

Section: Discussionmentioning

confidence: 99%

“…[2,3] However, assuming the state is the true ground state, it would mean there is no bond present, as there are essentially six unpaired electrons. However, a bond was observed experimentally in isolated matrix experiments for MnF [2]. Thus, rather the 1 Σ or 5 Σ is assumed as the ground state.…”

Section: Discussionmentioning

confidence: 99%

“…Riedel et al published an article on the matrix isolation experiment to measure the IR-frequency of MnF and the state of the molecule was anticipated to be a 7 Σ state [2]. Furthermore, an older work suggested similar high-spin states for * Master Student at Freie Universität Berlin…”

Section: Related Workmentioning

confidence: 99%

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Can fluorine form triple bonds?

Kleber

2022

Preprint

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A central dogma is that fluorine is the most electro negative element in the PSE and would thusact as a pure electron acceptor. However, to some chemists it is known, that fluorine can bond induality. This means fluorine can act as a donor and an acceptor of bonds and thus electrons. Thedonor/acceptor properties of fluorine are known from the NF molecule, where a partial double bondcharacter is present[1]. Up to now, however, chemists are not aware that fluorine may form even triple bonds, something that other elements from the second row of the PSE do as well. The subsequent work investigates theoretically the possibility of triple bonds between fluorine and Mn in a heterodimer MnF. Moreover, mono fluorides isoelectronic to MnF and higher oxidation states of MnFare investigated. Furthermore, the tendency to form singlets and possibly multi–bonded states is investigated for higher transition metals and halogens as well. It is concluded that first the naive methodology of using Wigner-Witmer rules may find their limit in the case of MnF and isoelectronic compounds as well as higher homologues. Secondly, it is demonstrated that using ECP may lead to misleading results on higher transition metals when calculating heterodimers with halogens.

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Section: Discussionsupporting

confidence: 83%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Related Workmentioning

confidence: 99%

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Can fluorine form triple bonds?

Kleber

2022

Preprint

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“…The second‐order hyperpolarizability, γ total is calculated using equation

true γ_{t o t a l} = \frac{1}{5} [(γ_{x x x x} + γ_{y y y y} + γ_{z z z z}) + 2 (γ_{x x y y} + γ_{y y z z} + γ_{z z x x}

…”

Section: Introductionsupporting

confidence: 54%

Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π‐Linker for Dye‐Sensitized Solar Cell Applications

Sutradhar

Misra

2019

ChemistrySelect

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Six indole based thiazole substituted donor-π-acceptor molecules are designed and their nonlinear optical properties (NLO) are evaluated theoretically. Different electron withdrawing groups and π-linkers are used to understand their role in tuning the NLO properties. The NLO properties of the molecules are analyzed in gas phase and in different solvent medium through the dipole moment, static polarizability, first and second hyperpolarizabilities. Efficiency of the molecules are studied through HOMO-LUMO gap, frontier molecular orbitals, light harvesting efficiency, ionization potential, electron affinity and reorganization energy for hole and electron. All the dyes show maximum absorption wavelength in the visible region. The computed absorption spectra are well correlated with the HOMO-LUMO gaps of the molecules. The HOMO-LUMO gaps of all the dyes are found to be small, which lead to large NLO response. Results indicate that hyperpolarizability increases with increasing strength of the electron withdrawing group. In addition to the study of nonlinear optical property, we also calculate relevant parameters related to photovoltaic cells for two designed dyes which emerge suitable for this purpose. Photovoltaic parameters such as electron injection efficiency, exciton binding energy, and open circuit photovoltage are evaluated for dye sensitized solar cells (DSSC) applications. This study shows that alkyne π-linkers are better than the alkene π-linkers for desired applications. Overall, this study highlights the optical and photovoltaic nature of the dyes and reveals the influence of different πlinkers and electron acceptors in designing new materials for NLO and DSSC applications.[a] T.

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Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response

Ghosh

Majumder²,

Sutradhar

et al. 2023

Theor Chem Acc

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The NLO property of a few designed inorganic-organic hybrid materials based on Nickel dithiolenes endcapped with donor-acceptor groups has been studied theoretically. All the designed molecules possess high rst hyperpolarizability values indicating their potential use in optics, photonics, and as photosensitizers. Among the four designed systems, the BODIPY-containing systems signi cantly reduce the HOMO-LUMO energy gap resulting in a massive trek in the rst hyperpolarizability (β) values. To judge their high NLO response, transition dipole moment (TDM) density has been plotted and it has been found that electron dissipation occurs through the molecular network with a large Δr index value. It is to be noted that high Δr index values are quantitative measurements to understand the type of transitions, and we noticed that a charge transfer transition occurs in all of our designed systems. Hence a nice correlation between the rst hyperpolarizability, TDM density, and Δr index value has been observed. The global reactivity parameters are also studied and correlated nicely with polarizability and hole-electron transport ability.

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Indole-Based NLOphoric Donor-π-Acceptor Styryl Dyes: Synthesis, Spectral Properties and Computational Studies

Cited by 13 publications

References 81 publications

Can fluorine form triple bonds?

Can fluorine form triple bonds?

Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π‐Linker for Dye‐Sensitized Solar Cell Applications

Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response

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