Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

<abstract language="eng">The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas pha...

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Main Author: Wagner B. De Almeida
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2000-10-01
Series:Química Nova
Subjects:
cyclooctane
conformational analysis
ab initio calculations
gas phase electron diffraction
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000500006
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spelling doaj-2fcc6426ceb74229b099797a425cab802020-11-24T22:39:54ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642000-10-0123560060710.1590/S0100-40422000000500006Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phaseWagner B. De Almeida<abstract language="eng">The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase and ab initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000500006cyclooctaneconformational analysisab initio calculationsgas phase electron diffraction
collection DOAJ
language English
format Article
sources DOAJ
author Wagner B. De Almeida
spellingShingle Wagner B. De Almeida
Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
Química Nova
cyclooctane
conformational analysis
ab initio calculations
gas phase electron diffraction
author_facet Wagner B. De Almeida
author_sort Wagner B. De Almeida
title Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
title_short Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
title_full Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
title_fullStr Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
title_full_unstemmed Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
title_sort determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase
publisher Sociedade Brasileira de Química
series Química Nova
issn 0100-4042
1678-7064
publishDate 2000-10-01
description <abstract language="eng">The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase and ab initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions.
topic cyclooctane
conformational analysis
ab initio calculations
gas phase electron diffraction
url http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000500006
work_keys_str_mv AT wagnerbdealmeida determinacaodaestruturamoleculardociclooctanopormetodosabinitioedifracaodeeletronsnafasegasosamolecularstructuredeterminationofcyclootanebyabinitioandelectrondiffractionmethodsinthegasphase
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