A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands

2019 ◽  
Vol 1163 ◽  
pp. 112535 ◽  
Author(s):  
Yang Shen ◽  
Xiang Li ◽  
Jinting Ye ◽  
Yongqing Qiu
Keyword(s):  
Second Order ◽  
Dft Study ◽  
Nlo Properties

Effect of the Side-Chain Length and NLO Properties of the N-ethyl-N,N,N-trialkylammonium Ionic Liquids – A DFT Study

2021 ◽  
pp. 116251
Author(s):  
M.A. Olea-Amezcua ◽  
J.E. Castellanos-Águila ◽  
H. HernÁndez-Cocoletzi ◽  
E. Ferreira ◽  
M. Trejo-Durán ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Dft Study ◽  
Side Chain ◽  
Side Chain Length ◽  
Nlo Properties

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes

2021 ◽  
Vol 140 (5) ◽  
Author(s):  
Huimin Kang ◽  
Jinting Ye ◽  
Hongqiang Wang ◽  
Yuan Zhang ◽  
Yongqing Qiu
Keyword(s):  
Second Order ◽  
Dft Study ◽  
Effect Of Substituents ◽  
Nlo Response

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

scholarly journals Fluorescent vinyl and styryl coumarins: A comprehensive DFT study of structural, electronic and NLO properties

2017 ◽  
Vol 129 (12) ◽  
pp. 1829-1841 ◽  
Author(s):  
Kiran Avhad ◽  
Amol Jadhav ◽  
Nagaiyan Sekar
Keyword(s):  
Dft Study ◽  
Nlo Properties
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