PENGGUNAAN FRONTIER ORBITAL MOLEKUL SEBAGAI DESKRIPTOR PADA ANALISIS HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS (HKSA) TOKSIK SENYAWA KHLOROFENOL

PENGGUNAAN FRONTIER ORBITAL MOLEKUL SEBAGAI DESKRIPTOR PADA ANALISIS HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS (HKSA) TOKSIK SENYAWA KHLOROFENOL

Quantitative structure-activity relationship (QSAR) methods have been applied to prediction of the toxicity of certain chemical compound. In this research a QSAR descriptor used frontier molecular orbital (LUMO energy (EL), HOMO energy (EH), and band gap (ΔE) and its derivatives were obtained from d...

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Bibliographic Details
Main Author: - Emdeniz
Format: Article
Language:Indonesian
Published: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Andalas 2012-03-01
Series:Jurnal Riset Kimia
Subjects:
Frontier molecular orbital, QSAR toxic, ab initio method, chlorophenols
Online Access:http://jrk.fmipa.unand.ac.id/index.php/jrk/article/view/211

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