STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)

The study of asymetric and inverted asymetric conformation and solvation effects of [Y.DOTA] - (DOTA=1,4,7,10-tetraazacyclododecane-1,4,7,-10- tetraacetic) complex has been done. The C-PCM method is used for studying [Y.DOTA] - -solvent complex interaction based on computational DFT calculati...

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Main Author:	ROZAQ, ABDUL
Format:	Thesis
Published:	[Yogyakarta] : Universitas Gadjah Mada 2012
Subjects:	Chemical Science Theoretical and Computational Chemistry

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author	ROZAQ, ABDUL
author_facet	ROZAQ, ABDUL
author_sort	ROZAQ, ABDUL
collection	UGM
description	The study of asymetric and inverted asymetric conformation and solvation effects of [Y.DOTA] - (DOTA=1,4,7,10-tetraazacyclododecane-1,4,7,-10- tetraacetic) complex has been done. The C-PCM method is used for studying [Y.DOTA] - -solvent complex interaction based on computational DFT calculation results. Structural conformation study, was done initially by basis set determination validated to the experiment data and BSSE value. The best basis set was used to analyze water microsolvation structure in [Y.DOTA] - complex and to investigate the effects of solvent types to the strenght of the complex compound interaction. DZVP basis set and basis set combination of 6-311++G(2p2d) with LANL2DZ ECP were the chosen as the selected basis set due to its precise result to the experiment data and its lowest BSSE value. The chosen basis set resulted that asymetric conformation was less stable than inverted asymetric conformation. Water molecules increased the interaction energy of those complex conformations. The declining trend of complex-solvent interaction energy was observed for the more polar, and the smaller of the solvent molecule.
first_indexed	2024-03-13T22:38:02Z
format	Thesis
id	oai:generic.eprints.org:99072
institution	Universiti Gadjah Mada
last_indexed	2024-03-13T22:38:02Z
publishDate	2012
publisher	[Yogyakarta] : Universitas Gadjah Mada
record_format	dspace
spelling	oai:generic.eprints.org:990722016-04-11T08:04:48Z https://repository.ugm.ac.id/99072/ STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model) ROZAQ, ABDUL Chemical Science Theoretical and Computational Chemistry The study of asymetric and inverted asymetric conformation and solvation effects of [Y.DOTA] - (DOTA=1,4,7,10-tetraazacyclododecane-1,4,7,-10- tetraacetic) complex has been done. The C-PCM method is used for studying [Y.DOTA] - -solvent complex interaction based on computational DFT calculation results. Structural conformation study, was done initially by basis set determination validated to the experiment data and BSSE value. The best basis set was used to analyze water microsolvation structure in [Y.DOTA] - complex and to investigate the effects of solvent types to the strenght of the complex compound interaction. DZVP basis set and basis set combination of 6-311++G(2p2d) with LANL2DZ ECP were the chosen as the selected basis set due to its precise result to the experiment data and its lowest BSSE value. The chosen basis set resulted that asymetric conformation was less stable than inverted asymetric conformation. Water molecules increased the interaction energy of those complex conformations. The declining trend of complex-solvent interaction energy was observed for the more polar, and the smaller of the solvent molecule. [Yogyakarta] : Universitas Gadjah Mada 2012 Thesis NonPeerReviewed ROZAQ, ABDUL (2012) STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model). Masters thesis, Universitas Gadjah Mada. http://etd.ugm.ac.id/index.php?mod=penelitian_detail&sub=PenelitianDetail&act=view&typ=html&buku_id=55373
spellingShingle	Chemical Science Theoretical and Computational Chemistry ROZAQ, ABDUL STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title	STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title_full	STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title_fullStr	STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title_full_unstemmed	STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title_short	STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)
title_sort	studi komputasi konformasi dan pengaruh pelarut terhadap energi interaksi pada kompleks yttrium dota dengan metode c pcm conductor like polarizable continuum model
topic	Chemical Science Theoretical and Computational Chemistry
work_keys_str_mv	AT rozaqabdul studikomputasikonformasidanpengaruhpelarutterhadapenergiinteraksipadakompleksyttriumdotadenganmetodecpcmconductorlikepolarizablecontinuummodel

STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model)

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