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.

Photocross-Linked Second Order Nonlinear Optical Polymers

1990 ◽  
Vol 214 ◽  
Author(s):  
Y. M. Chen ◽  
B. K. Mandal ◽  
J. Y. Lee ◽  
P. Miller ◽  
J. Kumar ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Nonlinear Optical ◽  
Nonlinear Coefficient ◽  
Second Order ◽  
Optical Polymers ◽  
Nlo Properties ◽  
Polymeric Thin Films ◽  
Nonlinear Optical Polymers ◽  
Novel Method

ABSTRACTWe report a novel method to obtain stable second order nonlinear optical (NLO) properties in polymeric thin films. Photocross-linking between the NLO active molecules and a photoreactive polymer is achieved by UV irradiation subsequent to poling. The thin film exhibits a nonlinear coefficient d33of 16.5 pm/V at a doping level of 20% by weight of NLO active molecules and possesses quite stable second order nonlinear optical properties

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 Stability Analysis of Tube and Coupler Scaffold

2012 ◽  
Vol 594-597 ◽  
pp. 730-733 ◽  
Author(s):  
Hua Zhi Li ◽  
Zhe Liu ◽  
Jia Yong Miao
Keyword(s):  
Ultimate Load ◽  
Load Capacity ◽  
Empirical Method ◽  
Analysis Method ◽  
Ultimate Load Capacity ◽  
Calculation Results ◽  
Impacting Factors ◽  
The Stability ◽  
High Load Capacity ◽  
Semi Empirical

The tube and coupled scaffold is widely used in the construction of building, bridge, sports stadium etc, due to the advantage of easily assembling, high load capacity and good overall stiffness. However as a very important temporary structure in the construction, the semi-empirical method has been used for the calculation of ultimate load capacity (ULC), whether the calculation results are acceptable is not given too much attention. To ascertain the safety of using process, the FEM code-Midas is used to investigate and compare the stability and ultimate load analysis method of scaffold, and the impacting factors, such as the span, step distance, height, and width of scaffold, are discussed, the varying process and trend is described in this paper.

Second-Order Nonlinear Optical (NLO) Properties of a Multichromophoric System Based on an Ensemble of Four Organic NLO Chromophores Nanoorganized on a Cyclotetrasiloxane Architecture

2009 ◽  
Vol 113 (7) ◽  
pp. 2745-2760 ◽  
Author(s):  
Marco Ronchi ◽  
Maddalena Pizzotti ◽  
Alessio Orbelli Biroli ◽  
Stefania Righetto ◽  
Renato Ugo ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Second Order ◽  
Nlo Properties ◽  
Nlo Chromophores

Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation

2020 ◽  
Vol 19 (05) ◽  
pp. 2050018
Author(s):  
Sagar B. Yadav ◽  
Nagaiyan Sekar
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Chemical Reactivity ◽  
Second Order ◽  
Basis Sets ◽  
Frequency Dependent ◽  
Nlo Properties ◽  
Reactivity Descriptors ◽  
Hartree Fock ◽  
Perturbation Potential

We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dependent strategies were applied to examine the polarizability ([Formula: see text] and hyperpolarizability ([Formula: see text] and [Formula: see text]. The set of global and range-separated hybrid functionals with different Hartree–Fock (HF) exchange percentage at two basis sets cc-pVDZ and cc-pVTZ were used to evaluate the nonlinear optical (NLO) properties. The observed trends in the absorption maxima supported by perturbation potential analysis; as the absorption maxima increases, the respective amplitude potential decreases. For the investigated compounds, [Formula: see text]-conjugation along with the type of substituted acceptor plays a crucial role in the enhancement of NLO properties. The presence of acceptor group and length of conjugation increase between the D and A group; the first- and second-order intrinsic hyperpolarizability increases, leads to enhanced first- as well as second-order hyperpolarizability. Bond length alternation (BLA)/bond order alteration (BOA) exploration suggested that compounds attain cyanine limit. The trends in NLO properties for investigated compounds are supported by chemical reactivity descriptors, hardness and hyperhardness analysis. The polarizability is linearly correlated with the hyperpolarizability parameters ([Formula: see text] and [Formula: see text] and shows a good regression coefficient by figures of merit analysis.

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