Computational studies of the nonlinear optical properties of organometallic complexes

Kodikara, Mahesh S.; Stranger, Robert; Humphrey, Mark G.

doi:10.1016/j.ccr.2018.02.007

Cited by 48 publications

(46 citation statements)

References 233 publications

(328 reference statements)

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“…Several theoretical studies [21][22][23] showed that large second-order NLO responses in ILs could increase the response time of electro-optic switching elements for optical information processing and telecommunications. In order to determine the relation between NLO properties of ILs, Águila et al [15] indicated that these ILs are good candidates for the development of NLO devices.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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Section: Introductionmentioning

confidence: 99%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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“…µ is the dipole moment vector and α, β and γ are polarizability, first-and second-order hyperpolarizability tensors of ranks two, three and four, respectively. For centrosymmetric molecules, the β tensor and all odd rank tensors vanish due to symmetry [48]. When a time-dependent electric field F = + cos( t) is applied, the expansion (1) can be rewritten as [47,49],…”

Section: Computational Detailsmentioning

confidence: 99%

“…for Neutral Gold Clusters Materials with non-linear optical (NLO) activity are those in which a non-linear polarization of light occurs during the application of an intense electric field, which is caused by the exposure of the material to a laser beam [48]. The first important controlling factor for the static first-order hyperpolarizability is the symmetry of the cluster, i.e., the first-order hyperpolarizability tensor vanishes for the centrosymmetric molecules [48]. The geometry, size and dimensionality of a cluster may be another important determining factor due to the extensivity and flexibility of the electronic cloud.…”

Section: Frequency-dependent First-order Hyperpolarizabilitymentioning

confidence: 99%

“…In the second-harmonic generation (SHG), two photons at frequency combine to form a photon at frequency 2 . In other words, second harmonic generation conserves energy [48]. Figure 8b displays the variation in the second-harmonic generation (SHG) coefficient of gold clusters with increasing cluster size at the wavelength of 800 nm.…”

Section: Frequency-dependent First-order Hyperpolarizabilitymentioning

confidence: 99%

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Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Sani¹

2021

SJC

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Herein we report the density functional theory (DFT) calculations of nonlinear optical (NLO) properties of neutral gold clusters Au n (n=2-10) applying long-range corrected LC-M06L functional and Los-Alamos National Laboratory double-ζ polarized basis set. The effects of the incident frequency on the first and second-order hyperpolarizability together with the influence of the external electric field on the frontier orbitals of neutral gold clusters are investigated. It is found that the application of external electric field can increase or decrease the gap energy of neutral gold clusters depending on the direction and magnitude of the applied field. More importantly, by correctly controlling the direction and magnitude of the external electric field, reactive gold clusters having low gap energies can be achieved. Furthermore, the external electric field has more important effect on the virtual orbitals of gold hexamer and decreases the energy of these orbitals along the directions parallel to the molecular plane, resulting in low-energy excitations. The low-energy excitations are expected to play important role in the high second-order hyperpolarizability and better response to the applied field. The third-order nonlinear (NLO) properties of gold hexamer are also strongly affected by the frequency of the incident light and thus can be tuned using the incident frequency for applications. The present work may propose new strategies for enhancing the nonlinear optical response of neutral gold clusters.

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“…Among other organometallic [11,12,13,14,15] and coordination compounds [14,15,16,17,18], salen-type [19] metal complexes have been actively studied for their NLO properties, mostly for the last two decades [17,18,20,21,22,23]. The best functionalization of these derivatives has been achieved by inserting donor (D) groups on the salicylaldehyde (sal) moieties and acceptor (A) groups on the diamine bridge, such as substituted 1,2-diaminobenzene (phen) and diaminomaleonitrile (damn).…”

Section: Introductionmentioning

confidence: 99%

Solid-State Nonlinear Optical Properties of Mononuclear Copper(II) Complexes with Chiral Tridentate and Tetradentate Schiff Base Ligands

et al. 2019

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Salen-type metal complexes have been actively studied for their nonlinear optical (NLO) properties, and push-pull compounds with charge asymmetry generated by electron releasing and withdrawing groups have shown promising results. As a continuation of our research in this field and aiming at solid-state features, herein we report on the synthesis of mononuclear copper(II) derivatives bearing either tridentate N2O Schiff bases L(a−c)− and pyridine as the forth ancillary ligand, [Cu(La−c)(py)](ClO4) (1a–c), or unsymmetrically-substituted push-pull tetradentate N2O2 Schiff base ligands, [Cu(5-A-5′-D-saldpen/chxn)] (2a–c), both derived from 5-substituted salicylaldehydes (sal) and the diamines (1R,2R)-1,2-diphenylethanediamine (dpen) and (1S,2S)-1,2-diaminocyclohexane (chxn). All compounds were characterized through elemental analysis, infrared and UV/visible spectroscopies, and mass spectrometry in order to guarantee their purity and assess their charge transfer properties. The structures of 1a–c were determined via single-crystal X-ray diffraction studies. The geometries of cations of 1a–c and of molecules 2a–c were optimized through DFT calculations. The solid-state NLO behavior was measured by the Kurtz–Perry powder technique @1.907 µm. All chiral derivatives possess non-zero quadratic electric susceptibility (χ(2)) and an efficiency of about 0.15–0.45 times that of standard urea.

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Computational studies of the nonlinear optical properties of organometallic complexes

Cited by 48 publications

References 233 publications

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Solid-State Nonlinear Optical Properties of Mononuclear Copper(II) Complexes with Chiral Tridentate and Tetradentate Schiff Base Ligands

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Computational studies of the nonlinear optical properties of organometallic complexes

Cited by 48 publications

References 233 publications

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Electric Field Effects on Neutral Gold Clusters Au&lt;sub&gt;2-10&lt;/sub&gt;: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Solid-State Nonlinear Optical Properties of Mononuclear Copper(II) Complexes with Chiral Tridentate and Tetradentate Schiff Base Ligands

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Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities