THEORETICAL STUDYOF THE [Fe(enb(NCSb] COMPLEXWITH REPARAMETERIZED DENSITYFUNCTIONALS
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...
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[Yogyakarta] : Universitas Gadjah Mada
2009
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