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

• Main Author: ROZAQ, ABDUL
• Format: Theses and Dissertations NonPeerReviewed
• Published: [Yogyakarta] : Universitas Gadjah Mada 2012
• Subjects: Chemical Science; Theoretical and Computational Chemistry
• Online Access: https://repository.ugm.ac.id/99072/; http://etd.ugm.ac.id/index.php?mod=penelitian_detail&sub=PenelitianDetail&act=view&typ=html&buku_id=55373
• Institution: Universitas Gadjah Mada

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.