Exploring Second-Order Nonlinear Optical Properties and Switching Ability of a Series of Dithienylethene-Containing, Cyclometalated Platinum Complexes: A Theoretical Investigation

Lin, Jian; Sa, Rongjian; Zhang, Mingxing; Wu, Kechen

doi:10.1021/acs.jpca.5b03456

Cited by 13 publications

(3 citation statements)

References 56 publications

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“…However, the UV–vis spectra computed with the B3LYP functional (Figure ) perfectly reproduce the experimental ones, with respect to not only the relative peak intensities but also the band positions, which allows us to accurately assign electronic transition character of compound 1 . Studies have shown that the 6-31+G(d) basis set is sufficient to determine the nature of electronic transitions for organic compounds. − Thus, the B3LYP/6-31+G(d) method was used in the calculations of UV–vis spectra of the studied compounds.…”

Section: Resultsmentioning

confidence: 99%

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Liu

Yang

et al. 2018

J. Phys. Chem. C

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The recent synthesized helical tetraphenylethylene (TPE) exhibits broad application prospects such as display, catalysis, and medical imaging. A full understanding of the intricate relation between structure and property is rather important to structural design and performance improvement. Here, we employed density functional theory (DFT) and timedependent DFT to calculate their ground-and excited-state structures, electron transition properties, optical rotation (OR), and second-order nonlinear optical (NLO) properties. For compound 1, the simulated UV−vis/CD spectra and calculated OR value are in reasonable agreement with the experimental ones, allowing us to reliably assign the electron transition and determine the absolute configuration. Intriguingly, TPE derivatives are excellent candidates for the second-order NLO materials in view of the large first hyperpolarizability values and intrinsic asymmetric structures. The intramolecular charge transfer cooperativity for this kind of compound was achieved through involvement of the donor and acceptor substituent groups or their combinations. The charge transfer within TPE plays a key role in determining the chiral origin and electron transition properties, whereas the contribution of peripheral phenyl rings is fairly small. Moreover, the designed compounds 5 and 7 are potential materials for the fluorescent probe.

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Section: Resultsmentioning

confidence: 99%

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Liu

Yang

et al. 2018

J. Phys. Chem. C

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“…At present, the research focus of nonlinear optical materials is mainly focused on the construction of organic molecules containing electron donor (D), electron acceptor (A) and π-conjugation [7]. For example, D-π-A, A-π-D-π-A, D-π-A-π-D and other organic molecules [8] [9], focus on increasing the third-order NLO coefficients (second-order hyperpolarizability), so as to improve the optical properties of organic materials [10] [11] [12].…”

Section: Introductionmentioning

confidence: 99%

Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

Chen¹,

Zhang²,

He³

et al. 2020

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Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2',3'-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 10 7 atomic units (10 −33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g.-N(CH 3) 2 or-NHCH 3) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.

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“…The nonlinear response of molecules to electromagnetic fields has been studied over the last two decades. It provides a way for amplification, modulation and changing the frequency of optical signals (Liu et al, 2011; Lin et al, 2015). Materials with massive hyperpolarizabilities have found applications in optoelectronics, such as optical switching for optical computing or high-density optical recording.…”

Section: Introductionmentioning

confidence: 99%

Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives

Islam

Lone²

2017

Front. Chem.

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The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbital studies and values of electron affinity reveals that the studied compounds are stable against the oxygen and moisture present in air. The calculated ionization energies, adiabatic electron affinity and reorganization energy values indicate that octaphyrin derivatives can be employed as effective n-type material for Organic Light Emitting Diodes (OLEDs). This character shows an enhancement with the introduction of an electron withdrawing group in the octaphyrin framework. The polarizability and hyperpolarizability values of octaphyrin derivatives demonstrate that they are good candidates for NLO devices. The nonlinear response of these systems shows enhancement on the introduction of electron donating groups on octaphyrin moiety. However, these claims needs further experimental verification.

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Exploring Second-Order Nonlinear Optical Properties and Switching Ability of a Series of Dithienylethene-Containing, Cyclometalated Platinum Complexes: A Theoretical Investigation

Cited by 13 publications

References 56 publications

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives

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