Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study

2022 ◽  
Vol 141 ◽  
pp. 106421
Author(s):  
Shabbir Muhammad ◽  
Shafiq urRehman ◽  
Fatima Sarwar ◽  
Shamsa Bibi ◽  
Raziya Nadeem ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nonlinear Optical Materials ◽  
C60 Fullerenes

scholarly journals Vibrational and Quantum-Chemical Study of Nonlinear Optical Chromophores Containing Dithienothiophene as the Electron Relay

2004 ◽  
Vol 10 (16) ◽  
pp. 3848-3848
Author(s):  
Juan Casado ◽  
Víctor Hernández ◽  
Oh-Kil Kim ◽  
Jean-Marie Lehn ◽  
Juan T. López Navarrete ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nonlinear Optical Chromophores ◽  
Optical Chromophores

scholarly journals Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
N. S. Labidi
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Ring System ◽  
Nonlinear Optical Materials ◽  
Potential Applications ◽  
Base Ring

The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMO and molecular LUMO generated via Hyperchem. The study reveals that the mono-O-Hydroxy bidentate Schiff bases have large β values and hence in general may have potential applications in the development of nonlinear optical materials.

Quantum Chemical Study of Structures, Electronic Spectrum, and Nonlinear Optical Properties of Gold−Pentacene Complexes

2007 ◽  
Vol 26 (8) ◽  
pp. 2082-2087 ◽  
Author(s):  
Guochun Yang ◽  
Liang Fang ◽  
Ke Tan ◽  
Shaoqing Shi ◽  
Zhongmin Su ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nonlinear Optical Properties
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