Nonresonant Third-Order Nonlinear Polarizability in Linear Conjugated Molecules

1987 ◽  
Vol 109 ◽  
Author(s):  
S. H. Stevenson ◽  
D. S. Donald ◽  
G. R. Meredith
Keyword(s):  
Structure Property ◽  
Third Order ◽  
Conjugated Molecules ◽  
Third Harmonic ◽  
Molecular Features ◽  
Structure Property Relationships ◽  
Liquid Solutions ◽  
Optical Applications ◽  
Nonlinear Optical Applications ◽  
Nonlinear Polarizability

ABSTRACTCrude pictures relating molecular features and enhancement of nonresonant second-order hyperpolarizability have been known and successfully utilized in selection and preparation of materials for nonlinear-optical applications for over a decade. On the other hand, other than the requirement of “electron delocalization”, such a useful picture does not exist for nonresonant third-order hyperpolarizability. In pursuit of such a picture, and to obtain a better view of the range of hyperpolarizability magnitudes which might be obtainable, simple linear conjugated molecules have been synthesized and characterized. Liquid solutions of these model compounds were studied using recently developed high precision optical third harmonic generation techniques. Results of these characterizations and a new addition to the picture of structure-property relationships are reported.

scholarly journals Structure–property relationships and third-order nonlinearities in diketopyrrolopyrrole based D–π–A–π–D molecules

2017 ◽  
Vol 13 ◽  
pp. 2374-2384 ◽  
Author(s):  
Jan Podlesný ◽  
Lenka Dokládalová ◽  
Oldřich Pytela ◽  
Adam Urbanec ◽  
Milan Klikar ◽  
...  
Keyword(s):  
Emission Spectra ◽  
Coupling Reactions ◽  
Structure Property ◽  
Scanning Calorimetry ◽  
Third Order ◽  
Third Harmonic ◽  
Fundamental Properties ◽  
Cross Coupling Reactions ◽  
Structure Property Relationships ◽  
Target Molecules

Nine new quadrupolar chromophores based on diketopyrrolopyrrole were designed and prepared by cross-coupling reactions. The property tuning has been achieved by structural variation of the peripheral substituents (donor) and enlargement of the π-system. Fundamental properties of target molecules were studied by differential scanning calorimetry, electrochemistry, and absorption and emission spectra. Nonlinear optical properties were studied by measuring the third harmonic generation. The experimental data were completed by quantum-chemical calculations and structure–property relationships were elucidated.

Structure–property relationships in conjugated molecules

2001 ◽  
Vol 85 (2-3) ◽  
pp. 190-194 ◽  
Author(s):  
P.L. Burn ◽  
R. Beavington ◽  
M.J. Frampton ◽  
J.N.G. Pillow ◽  
M. Halim ◽  
...  
Keyword(s):  
Structure Property ◽  
Conjugated Molecules ◽  
Structure Property Relationships

Promising PVA/TiO2, CuO filled nanocomposites for electrical and third order nonlinear optical applications

2019 ◽  
Vol 95 ◽  
pp. 109218 ◽  
Author(s):  
Gananatha Shetty B ◽  
Vincent Crasta ◽  
Rithin Kumar N B ◽  
Rajesh K ◽  
Raghavendra Bairy ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Third Order ◽  
Optical Applications ◽  
Nonlinear Optical Applications

scholarly journals Quantum Chemical Computational Studies on N-Acetylglycine Single Crystal for Potential Applications

2021 ◽  
Vol 33 (12) ◽  
pp. 3056-3062
Author(s):  
R. Usha ◽  
N. Kanagathara ◽  
V.J. Thanigaiarasu
Keyword(s):  
Single Crystal ◽  
Quantum Chemical ◽  
Energy Gap ◽  
Basis Set ◽  
Geometrical Parameters ◽  
Structure Property ◽  
Monoclinic System ◽  
Potential Applications ◽  
Optical Applications ◽  
Nonlinear Optical Applications

The crystals of N-acetylglycine were obtained by the slow evaporation of an aqueous solution at room temperature. Single crystal X-ray diffraction analysis reveals that the crystal belongs to monoclinic system with centro symmetric space group P21/c with lattice parameters are a = 4.8410(10) Å, b = 11.512(2) Å, c = 9.810(2) Å, α = 90º, β = 97.02(3)º, γ = 90º and V = 542.61 (Å)3. Quantum chemical computations have been performed on the grown crystal with DFT-B3LYP/6-311++G(d,p) basis set. The theoretically obtained geometrical parameters and vibrational frequencies are in close agreement with experimental data. HOMO-LUMO energy gap and molecular electrostatic potential map has also been calculated. The static and dynamic polarizability and first hyperpolarizability both were calculated to comprehend the potential applications of N-acetylglycine in nonlinear optics. Hirshfeld surface analysis has been performed to study the inter and intra molecular interactions between the molecule. Thus in present study, the structure-property relationship of novel N-acetylglycine molecule is studied for future nonlinear optical applications through experimental and theoretical approach.

When Current Does Not Follow Bonds: Current Density in Saturated Molecules

2019 ◽  
Author(s):  
Anders Jensen ◽  
Marc Hamilton Garner ◽  
Gemma C. Solomon
Keyword(s):  
Spatial Distribution ◽  
Current Density ◽  
Current Flow ◽  
Structure Property ◽  
Conjugated Molecules ◽  
Structure Property Relationships ◽  
Electron Transport Properties ◽  
Current Flows ◽  
Molecular Conductance ◽  
Insight Into

<div> <div> <div> <p>The tools commonly used to understand structure-property relationships in molecular conductance, inter-atomic currents and conductance eigenchannels, generally give us a sense of familiarity, with the chemical bonding framework and molecular orbitals reflected in the current. Here we show that while this picture is true for conjugated molecules, it breaks down in saturated systems. We investigate the current density in saturated chains of alkanes, silanes and germanes and show that the current density does not follow the bonds, but rather the nuclei define the diameter of a pipe through which the current flows. We discuss how this picture of current density can be used to understand details about the electron transport properties of these molecules. Understanding the spatial distribution of current through molecules, rather than simply the magnitude, provides a powerful tool for chemical insight into physical properties of molecules that are related to current flow. </p> </div> </div> </div>

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