Niranjan Govind

Comprehensive Experimental and Computational Spectroscopic Study of Electronic Coupling in Solvated Mixed Valence Multimetal Complexes Using Photons from the IR through X-rays

Abstract We present a comprehensive experimental and computational spectroscopic study of the trinuclear cyanide-bridged mixed-valence complex trans-[RuIIL4{(μ-NC)FeIII(CN)5}2]4– (FeRuFe), where L = pyridine or 4-methoxypyridine dissolved in methanol and water. Four complementary...

How Accurately Can We Describe Spin Crossover?

Abstract The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accurate transition temperature prediction, T1/2. The difficulty lies in the intricate connection...