A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES

Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, B...

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Autores principales:	GHIASI,REZA, AKBARI,SARA
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2014
Materias:	Borazine-Based Chromophores Subsituent effect Frontier orbitals analysis Nonlinear optics
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400008
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spelling	oai:scielo:S0717-970720140004000082015-01-09A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORESGHIASI,REZAAKBARI,SARA Borazine-Based Chromophores Subsituent effect Frontier orbitals analysis Nonlinear optics Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, Br, Me, NH2, OH, COOH, CHO, CN, NO2) on the stability, dipole moment, polarizability, frontier orbitals, structure, the most intense electronic transition, and hyperpolarizabilities. These calculations indicate B-isomer is more stable than N-isomer. On the other hand, the most stable isomer confirms the minimum polarizability and maximum hardness principles in the most molecules. Also, we obtained good linear relations between some of the studied properties. The predicted first hyperpolarizability also shows that the substituted molecules might have a reasonably good nonlinear optical (NLO) behavior.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.59 n.4 20142014-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400008en10.4067/S0717-97072014000400008
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Borazine-Based Chromophores Subsituent effect Frontier orbitals analysis Nonlinear optics
spellingShingle	Borazine-Based Chromophores Subsituent effect Frontier orbitals analysis Nonlinear optics GHIASI,REZA AKBARI,SARA A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
description	Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, Br, Me, NH2, OH, COOH, CHO, CN, NO2) on the stability, dipole moment, polarizability, frontier orbitals, structure, the most intense electronic transition, and hyperpolarizabilities. These calculations indicate B-isomer is more stable than N-isomer. On the other hand, the most stable isomer confirms the minimum polarizability and maximum hardness principles in the most molecules. Also, we obtained good linear relations between some of the studied properties. The predicted first hyperpolarizability also shows that the substituted molecules might have a reasonably good nonlinear optical (NLO) behavior.
author	GHIASI,REZA AKBARI,SARA
author_facet	GHIASI,REZA AKBARI,SARA
author_sort	GHIASI,REZA
title	A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
title_short	A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
title_full	A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
title_fullStr	A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
title_full_unstemmed	A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
title_sort	density functional theory study on structure and properties of benzene and borazine-based chromophores
publisher	Sociedad Chilena de Química
publishDate	2014
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400008
work_keys_str_mv	AT ghiasireza adensityfunctionaltheorystudyonstructureandpropertiesofbenzeneandborazinebasedchromophores AT akbarisara adensityfunctionaltheorystudyonstructureandpropertiesofbenzeneandborazinebasedchromophores AT ghiasireza densityfunctionaltheorystudyonstructureandpropertiesofbenzeneandborazinebasedchromophores AT akbarisara densityfunctionaltheorystudyonstructureandpropertiesofbenzeneandborazinebasedchromophores
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A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES

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