A BOX-MODEL APPROACH TO MOLECULAR SHAPE

In this work, using the length-width-height ratios of a rectangular box in which the molecule under study is enclosed, two descriptors for the characterization of molecular shape are introduced. The molecular shape analysis of the set of molecules under study is facilitated by the introduction of a...

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Autor principal:	MATAMALA,ADELIO R
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2016
Materias:	Molecular Shape van der Waals Molecular Surface Molecular Similarity
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400020
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spelling	oai:scielo:S0717-970720160004000202017-01-16A BOX-MODEL APPROACH TO MOLECULAR SHAPEMATAMALA,ADELIO R Molecular Shape van der Waals Molecular Surface Molecular Similarity In this work, using the length-width-height ratios of a rectangular box in which the molecule under study is enclosed, two descriptors for the characterization of molecular shape are introduced. The molecular shape analysis of the set of molecules under study is facilitated by the introduction of a diagram where the extreme cases (i.e. cubic-box, prolate-box and oblate-box) are clearly located. The method is illustrated by the analysis of fifty molecules including normal alkanes, acenes, alkynes, oblate molecules and the eighteen octane isomers. The geometry of each molecule was optimized by AM1 semiempirical method, and van der Waals molecular surface was used to define the molecular shape contour. The length, the width, and the height of the enclosing box were extracted using VEGA ZZ software. A regular behaviour of the shape descriptors for homologous series was observed. Finally, using the present descriptors, a molecular shape similarity analysis of the octane isomer molecules was included.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.61 n.4 20162016-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400020en10.4067/S0717-97072016000400020
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Molecular Shape van der Waals Molecular Surface Molecular Similarity
spellingShingle	Molecular Shape van der Waals Molecular Surface Molecular Similarity MATAMALA,ADELIO R A BOX-MODEL APPROACH TO MOLECULAR SHAPE
description	In this work, using the length-width-height ratios of a rectangular box in which the molecule under study is enclosed, two descriptors for the characterization of molecular shape are introduced. The molecular shape analysis of the set of molecules under study is facilitated by the introduction of a diagram where the extreme cases (i.e. cubic-box, prolate-box and oblate-box) are clearly located. The method is illustrated by the analysis of fifty molecules including normal alkanes, acenes, alkynes, oblate molecules and the eighteen octane isomers. The geometry of each molecule was optimized by AM1 semiempirical method, and van der Waals molecular surface was used to define the molecular shape contour. The length, the width, and the height of the enclosing box were extracted using VEGA ZZ software. A regular behaviour of the shape descriptors for homologous series was observed. Finally, using the present descriptors, a molecular shape similarity analysis of the octane isomer molecules was included.
author	MATAMALA,ADELIO R
author_facet	MATAMALA,ADELIO R
author_sort	MATAMALA,ADELIO R
title	A BOX-MODEL APPROACH TO MOLECULAR SHAPE
title_short	A BOX-MODEL APPROACH TO MOLECULAR SHAPE
title_full	A BOX-MODEL APPROACH TO MOLECULAR SHAPE
title_fullStr	A BOX-MODEL APPROACH TO MOLECULAR SHAPE
title_full_unstemmed	A BOX-MODEL APPROACH TO MOLECULAR SHAPE
title_sort	box-model approach to molecular shape
publisher	Sociedad Chilena de Química
publishDate	2016
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400020
work_keys_str_mv	AT matamalaadelior aboxmodelapproachtomolecularshape AT matamalaadelior boxmodelapproachtomolecularshape
_version_	1714200903001571328

A BOX-MODEL APPROACH TO MOLECULAR SHAPE

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