CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD

ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirica...

Full description

Saved in:

Bibliographic Details
Main Author:	Perpustakaan UGM, i-lib
Format:	Article NonPeerReviewed
Published:	[Yogyakarta] : Universitas Gadjah Mada 2008
Subjects:	Jurnal i-lib UGM
Online Access:	https://repository.ugm.ac.id/27934/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=10997
Tags:	Add Tag No Tags, Be the first to tag this record!
Institution:	Universitas Gadjah Mada

id	id-ugm-repo.27934
record_format	dspace
spelling	id-ugm-repo.279342014-06-18T00:24:48Z https://repository.ugm.ac.id/27934/ CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix{4]arenedecrease in following order: cone> partial-cone> 1,2-alternate> 1,3- alternate. Themost stable conformeris the cone conformerthat is stabilized by an array of four hydrogenbondsand this result agree with the reported experimentalobservations.All structures were analyzed using theoreticallR, UVVis, and 'H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZbasis set. Keywords: ab initio calculation, calix{4]arene, conformations, cone. [Yogyakarta] : Universitas Gadjah Mada 2008 Article NonPeerReviewed Perpustakaan UGM, i-lib (2008) CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=10997
institution	Universitas Gadjah Mada
building	UGM Library
country	Indonesia
collection	Repository Civitas UGM
topic	Jurnal i-lib UGM
spellingShingle	Jurnal i-lib UGM Perpustakaan UGM, i-lib CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
description	ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix{4]arenedecrease in following order: cone> partial-cone> 1,2-alternate> 1,3- alternate. Themost stable conformeris the cone conformerthat is stabilized by an array of four hydrogenbondsand this result agree with the reported experimentalobservations.All structures were analyzed using theoreticallR, UVVis, and 'H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZbasis set. Keywords: ab initio calculation, calix{4]arene, conformations, cone.
format	Article NonPeerReviewed
author	Perpustakaan UGM, i-lib
author_facet	Perpustakaan UGM, i-lib
author_sort	Perpustakaan UGM, i-lib
title	CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
title_short	CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
title_full	CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
title_fullStr	CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
title_full_unstemmed	CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
title_sort	conformational equilibrium and spectroscopic properties of callx[4]arene: theoretical study using as initio method
publisher	[Yogyakarta] : Universitas Gadjah Mada
publishDate	2008
url	https://repository.ugm.ac.id/27934/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=10997
_version_	1681219052965462016

CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD

Similar Items