THEORETICAL STUDY OF THE [Fe(en)<sub>2</sub>(NCS)<sub>2</sub>] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS

THEORETICAL STUDY OF THE [Fe(en)<sub>2</sub>(NCS)<sub>2</sub>] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS

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

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Bibliographic Details
Main Authors:	Yusthinus T. Male, Djulia Onggo, Muhamad A. Martoprawiro, Ismunandar Ismunandar
Format:	Article
Language:	English
Published:	Universitas Gadjah Mada 2010-06-01
Series:	Indonesian Journal of Chemistry
Online Access:	https://jurnal.ugm.ac.id/ijc/article/view/21511

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