ScholarLens Back to search
2009•International Journal of Quantum ChemistryRequires access

Theoretical study of nonlinear optical properties of oxocarbon derivatives

Geórgia M. A. Junqueira, Matheus Soares Faria, Antônio M. Da Silva, Hélio F. Dos Santos

Open publisher page 7 citations

Abstract

Abstract In this work, first hyperpolarizability (β) and electronic spectra were obtained at ab initio and semiempirical levels of theory for mono‐ and bi‐squarate derivatives. The results from our calculations suggest the investigated compounds as potential molecules for nonlinear optics (NLO). By means of the employed theoretical methodology, it was possible to identify structural aspects leading to enhancement of the NLO properties of the studied oxocarbons. Furthermore, a correlation between Hammett parameters of the substituents (∑σp) and ln (βtot) was established. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

About this research paper

What this paper is about

Abstract In this work, first hyperpolarizability (β) and electronic spectra were obtained at ab initio and semiempirical levels of theory for mono‐ and bi‐squarate derivatives. The results from our calculations suggest the investigated compounds as potential molecules for nonlinear optics (NLO). By means of the employed theoretical methodology, it was possible to identify structural aspects leading to enhancement of the NLO properties of the studied oxocarbons. Furthermore, a correlation between Hammett parameters of the substituents (∑σp) and ln (βtot) was established. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

Why it matters

OpenAlex reports 7 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

Abstract In this work, first hyperpolarizability (β) and electronic spectra were obtained at ab initio and semiempirical levels of theory for mono‐ and bi‐squarate derivatives. The results from our calculations suggest the investigated compounds as potential molecules for nonlinear optics (NLO). By means of the employed theoretical methodology, it was possible to identify structural aspects leading to enhancement of the NLO properties of the studied oxocarbons. Furthermore, a correlation between Hammett parameters of the substituents (∑σp) and ln (βtot) was established. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

Key concepts: Hyperpolarizability, Computational chemistry, Nonlinear optical, Ab initio, Molecule, Chemistry, Nonlinear optics, Quantum chemistry

Related papers

Related paper 1Related paper 2Related paper 3
Back to paper searchBrowse research topicsOriginal source
Theoretical study of nonlinear optical properties of oxocarbon derivatives — Research Paper | ScholarLens