Exploring bridging effect on first hyperpolarizability

Roy, Ria Sinha; Nandi, Prasanta K.

doi:10.1039/c5ra22615e

Cited by 36 publications

(15 citation statements)

References 43 publications

(28 reference statements)

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“…Moreover, the fact that the consequent symmetry breaking of the molecules is also one of the critical factors in changing their optical properties is often neglected . The static first hyperpolarizability (β 0 ), which is one of the microscopic parameters of macroscopic NLO materials, could be efficiently optimized by exploiting many strategies including classical donor–acceptor systems , and modifying bridging conduits with enhanced longitudinal charge transfer …”

Section: Introductionmentioning

confidence: 99%

“…22 The static first hyperpolarizability (β 0 ), which is one of the microscopic parameters of macroscopic NLO materials, could be efficiently optimized by exploiting many strategies including classical donor−acceptor systems 23,24 and modifying bridging conduits with enhanced longitudinal charge transfer. 25 In addition, the thermally activated delayed fluorescence (TADF) molecules applied in efficient OLEDs are mainly ICT molecules. 26,27 Pure organic TADF emitters have recently become a research hotspot because of their potential application in OLEDs.…”

Section: Introductionmentioning

confidence: 99%

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Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Wang

Zhang

et al. 2019

J. Phys. Chem. C

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The nonlinear optical (NLO) and thermally activated delayed fluorescence (TADF) properties of organic push–pull materials consisting of π-conjugated electron-donating (D) and electron-accepting (A) subunits are dominated by the interaction of D and A moieties via intramolecular charge transfer (ICT). Understanding the structure–property relationship, at the microscopic level, is the prerequisite for further performance optimization or improvement. In this work, we theoretically investigated the geometric and electronic structures, CT properties, polarizabilities (α), first hyperpolarizabilities (βtot), and singlet–triplet energy gap (ΔE ST) of the homoconjugation (as type I) and the conventional conjugation D–A (as type II) compounds. A noteworthy finding was that the type II molecule was suggested to promote the performance in NLO due to the lower excited energy and larger dipole moment variations for the crucial excited state, as well as the larger separate distributions of first hyperpolarizability density. In addition, the electron transition properties, second-order NLO responses, and ΔE ST values strongly depend on the nature of different electron acceptors (pyrazine → dicyanopyrazine → dicyanoquinoxaline). Further, based on the polarizable continuum model analysis, the increment in the βtot of all studied compounds is preferable for NLO applications. Moreover, the ΔE ST values of the molecules in which the acceptor are replaced by dicyanopyrazine/dicyanoquinoxaline (2, 3, and 6) in vacuum are reduced by an order of magnitude when embedded in a polarizable environment, indicating they are potentially efficient TADF materials. Overall, we envision that the various architectures and the polarization effect introduced in the present work will offer a route toward the rational design of such kind of D–A system for novel functional second-order NLO and TADF materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Wang

Zhang

et al. 2019

J. Phys. Chem. C

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“…1). In this regard, numerous studies have probed and modeled the formation of host-guest inclusion complexes for enantiomeric separations [36][37][38][39][40][41][42][43][44], and, as already noted, the use of cyclodextrins as both chiral stationary phase supports and mobile phase additives [5,[7][8][9][10][11][12][13][14][15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Distinguishing enantiomeric amino acids with chiral cyclodextrin adducts and structures for lossless ion manipulations

et al. 2018

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Enantiomeric molecular evaluations remain an enormous challenge for current analytical techniques. To date, derivatization strategies and long separation times are generally required in these studies, and the development and implementation of new approaches are needed to increase speed and distinguish currently unresolvable compounds. Herein, we describe a method using chiral cyclodextrin adducts and structures for lossless ion manipulations (SLIM) and serpentine ultralong path with extended routing (SUPER) ion mobility (IM) to achieve rapid, high resolution separations of d and l enantiomeric amino acids. In the analyses, a chiral cyclodextrin is added to each sample. Two cyclodextrins were found to complex each amino acid molecule (i.e. potentially sandwiching the amino acid in their cavities) and forming host‐guest noncovalent complexes that were distinct for each d and l amino acid pair studied and thus separable with IM in SLIM devices. The SLIM was also used to accumulate much larger ion populations than previously feasible for evaluation and therefore allow enantiomeric measurements of higher sensitivity, with gains in resolution from our ultralong path separation capabilities, than previously reported by any other IM–based approach.

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“…Specifically, the compounds consisting of electron donor (D) and electron acceptor (A) moieties connected by a π-conjugated bridge led to a considerable increment in the ICT process [ 23 , 24 , 25 , 26 , 27 , 28 ]. Consequently, the transfer of electron density from D to A units via a π-bridge imparts NLO properties to D-π-A organic compounds [ 29 ]. The literature has reported many different configurations of π-conjugated systems: D−π−A, D−A, D−π−π−A, A−π−D−π−A, D−π−A−π−D, D−D−π−A, D−A−π−π−A and D−A−π−A [ 30 , 31 , 32 , 33 , 34 ], showing an enhancement in ICT that might eventually result in a significant NLO response.…”

Section: Introductionmentioning

confidence: 99%

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

et al. 2021

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Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor–acceptor–donor–π–acceptor (D–A–D–π–A) configured novel designed compounds, namely, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1. We further analyze the structure–property relationship between the quinoline–carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1–Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3–Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1–Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1, may find their place in future hi-tech optical devices.

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Exploring bridging effect on first hyperpolarizability

Abstract: Modulation of first hyperpolarizability on varying structure of the bridge.

Cited by 36 publications

References 43 publications

Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Distinguishing enantiomeric amino acids with chiral cyclodextrin adducts and structures for lossless ion manipulations

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

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