THEORETICAL STUDYOF THE [Fe(enb(NCSb] COMPLEXWITH REPARAMETERIZED DENSITYFUNCTIONALS

• 主要作者: Perpustakaan UGM, i-lib
• 格式: Article NonPeerReviewed
• 出版: [Yogyakarta] : Universitas Gadjah Mada 2009
• 主題: Jurnal i-lib UGM
• 在線閱讀: https://repository.ugm.ac.id/28033/; http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11096
• 機構: Universitas Gadjah Mada

ABSTRACT Quantum chemical studies have been carried out on the Fe(enMNCSh (en = ethylenediamine)complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlationfunctional (B3LYP) and non-hybrid method (BLYP). Calculationswere performed in vacuum and in methanol to study t...