DFT STUDY ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF THE DERIVATIVES OF DISUBSTITUTED SEVEN-VERTEX COBALTACARBORANE METALLOCENYL

2010 ◽  
Vol 09 (01) ◽  
pp. 219-231 ◽  
Author(s):  
XIAODONG LIU ◽  
YONGQING QIU ◽  
SHILING SUN ◽  
CHUNGUANG LIU ◽  
ZHONGMIN SU
Keyword(s):  
Nonlinear Optical ◽  
Membered Ring ◽  
Second Order ◽  
Meta Position ◽  
Nlo Response ◽  
B3lyp Method ◽  
Acceptor Group ◽  
Calculation Results ◽  
Optimum Model ◽  
Derivatives Of

DFT B3LYP method was employed to calculate the second-order nonlinear optical (NLO) responses of the derivatives of disubstituted seven-vertex cobaltacarborane metallocenyl. The results show that cobaltacarborane metallocenyl plays a pushing/pulling role and a bridge role to transfer electron in these molecules. The five-membered ring of cyclopentadiene is more beneficial to increase second-order NLO response than the five-membered ring composed of two C atoms and three B atoms in cobaltacarborane. Moreover, the second-order NLO response is more powerful when one substituent containing electron donor group and one substituent containing electron acceptor group are located at meta position. Accordingly, among the nine models, model c2 is the optimum model with largest value of βtot. The calculation results also show that cobaltacarborane metallocenyl and ferrocene parts play the same roles to increase second-order NLO response. Thus, cobaltacarborane metallocenyl can be a promising second-order NLO material.

THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE

2007 ◽  
Vol 16 (01) ◽  
pp. 91-99 ◽  
Author(s):  
ASLI KARAKAS ◽  
HUSEYIN UNVER ◽  
AYHAN ELMALI
Keyword(s):  
Molecular Orbital ◽  
Electronic Transition ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Empirical Method ◽  
Second Order ◽  
Nlo Properties ◽  
Calculation Results ◽  
Moller Plesset ◽  
Semi Empirical

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.

Novel Hybrid Covalent / Ionic Self-Assembly Technique for Improved Second-Order Nonlinear Optical Films

2001 ◽  
Vol 708 ◽  
Author(s):  
P. J. Neyman ◽  
M. Guzy ◽  
S. M. Shah ◽  
R.M. Davis ◽  
K. E. VanCott ◽  
...  
Keyword(s):  
Self Assembly ◽  
Nonlinear Optical ◽  
Second Order ◽  
Bilayer Thickness ◽  
Self Assembled Monolayer ◽  
Nlo Response ◽  
Optical Films ◽  
Polar Orientation ◽  
Assembly Technique ◽  
Oppositely Charged

ABSTRACTIonically self-assembled monolayer (ISAM) films have been shown to spontaneously produce noncentrosymmetric ordering that gives rise to a substantial second order nonlinear optical (NLO) response. Typically, the ISAM films for NLO response are an assemblage of bilayers of oppositely charged polymers whose thickness can be controlled through variation of pH and ionic strength of the immersion solutions. Here, we investigate the effects of replacing the NLO-active polymer layers with layers of monomeric chromophores containing ionic and covalent bonding sites. Films fabricated exclusively using polyelectrolytes contain some fraction of both randomly oriented and anti-parallel oriented chromophores. We have examined the incorporation of monomeric chromophores into ISAM films in order to increase the net polar orientation of the chromophores and reduce bilayer thickness.

Control of Second-Order Nonlinear Optical Susceptibility in Ionically Self-Assembled Films by pH and Ionic Strength

1999 ◽  
Vol 598 ◽  
Author(s):  
C. Figura ◽  
P.J. Neyman ◽  
D. Marciu ◽  
C. Brands ◽  
M.A. Murray ◽  
...  
Keyword(s):  
Ionic Strength ◽  
Nonlinear Optical ◽  
Second Order ◽  
Self Assembled Monolayers ◽  
Nonlinear Optical Susceptibility ◽  
Optical Susceptibility ◽  
Nlo Response ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
The Relationship

ABSTRACTIonically self-assembled monolayers have been recently shown to spontaneously produce the noncentrosymmetric ordering that is required for a second order nonlinear optical (NLO) response. The precise thickness of each monolayer is determined by variables such as the pH and ionic strength of the immersion solutions. We show here that the relationship between polymer conformation and layer thickness dramatically affects the magnitude of the NLO response. The largest χ(2) values are found in the thinnest films, indicating that the NLO response is determined primarily by chromophores located at the layer interfaces, as opposed to those within the bulk of a layer.

scholarly journals An investigation on the second-order nonlinear optical response of cationic bipyridine or phenanthroline iridium(iii) complexes bearing cyclometallated 2-phenylpyridines with a triphenylamine substituent

2018 ◽  
Vol 47 (25) ◽  
pp. 8292-8300 ◽  
Author(s):  
Claus Hierlinger ◽  
David B. Cordes ◽  
Alexandra M. Z. Slawin ◽  
Alessia Colombo ◽  
Claudia Dragonetti ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Optical Response ◽  
Second Order ◽  
Polymeric Film ◽  
Nonlinear Optical Response ◽  
Nlo Response

A novel cationic Ir(iii) complex, characterized by a large NLO response, can be incorporated into a polymeric film leading to a good second-harmonic generation.

Second-Order Nonlinear Optical Properties Of Thiophene Containing Chromophores With Extended Conjugation

1993 ◽  
Vol 328 ◽  
Author(s):  
Sandra Gilmour ◽  
Alex K-Y. Jen ◽  
Seth R. Marder ◽  
A. Jennifer-Neissink ◽  
Joseph W. Perry ◽  
...  
Keyword(s):  
Optical Properties ◽  
Methyl Methacrylate ◽  
Charge Separation ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Acceptor Group ◽  
Electro Optic ◽  
Phenyl Rings ◽  
Donor Acceptor

ABSTRACTThe synthesis and first hyperpolarizabilities (β) of various donor-acceptor substituted thiophene containing compounds with extended conjugation are reported. Results indicate that replacing phenyl rings with less aromatic thiophene moieties enhances the second-order hyperpolarizability. Incorporating the acceptor group, N,N' diethylthiobarbituric acid, that can gain aromaticity upon charge-separation has also led to an increase in the nonlinearity. Some of the molecules have been incorporated into poIy (Methyl Methacrylate) and the electro-optic coefficients of these host-guest polymers were Measured.

Enhanced Second Order Nonlinear Optical Susceptibilities in Ionically Self-Assembled Films Incorporating Dianionic Molecules

2000 ◽  
Vol 660 ◽  
Author(s):  
P.J. Neyman ◽  
M.T. Guzy ◽  
S. Shah ◽  
K.E. Van Cott ◽  
R.M. Davis ◽  
...  
Keyword(s):  
Ionic Strength ◽  
Nonlinear Optical ◽  
Second Order ◽  
Self Assembled Monolayer ◽  
Polymer Layers ◽  
Charged Polymers ◽  
Nlo Response ◽  
Polar Orientation ◽  
Self Assembled ◽  
Oppositely Charged

ABSTRACTIonically self-assembled monolayer (ISAM) films have been recently shown to spontaneously produce noncentrosymmetric ordering that gives rise to a substantial second order nonlinear optical (NLO) response. Typically, the ISAM films for NLO response are an assemblage of bilayers of oppositely charged polymers whose thickness can be controlled through variation of pH and ionic strength of the immersion solutions. Here, we study the effects of replacing the NLO-active polymer layers with layers of dianionic molecules. Films fabricated exclusively using polyelectrolytes contain some fraction of both randomly oriented and anti-parallel oriented chromophores. The incorporation of dianionic molecules within the ISAM films affords greater χ(2) due to increased net polar orientation of the chromophores.

Crystal structure features of nitro derivatives of methylcytizine and their relationship with second-order nonlinear optical susceptibility

2020 ◽  
Vol 69 (1) ◽  
pp. 148-157
Author(s):  
A. F. Smol’yakov ◽  
S. V. Osintseva ◽  
E. A. Mamin ◽  
P. R. Petrova ◽  
A. V. Koval’skaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Susceptibility ◽  
Optical Susceptibility ◽  
Nitro Derivatives ◽  
Derivatives Of

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

2021 ◽  
Author(s):  
Carmelo Naim ◽  
Frederic Castet ◽  
Eduard Matito
Keyword(s):  
Optical Properties ◽  
Functional Groups ◽  
Nonlinear Optical ◽  
Van Der Waals ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Van Der Waals Interactions ◽  
Geometrical Structures ◽  
Meta Position ◽  
Nonlinear Responses

The geometrical structures, relative Z-E energies, and second-order nonlinear responses of a collection of azobenzene molecules symmetrically substituted in meta-position with functional groups of different bulkiness are investigated using various...

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