Crystal Chemistry Search of Multiferroics with the Stereochemically Active Lone Pair
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چکیده
منابع مشابه
The importance of stereochemically active lone pairs for influencing Pb(II) and As(III) protein binding.
The toxicity of heavy metals, which is associated with the high affinity of the metals for thiolate rich proteins, constitutes a problem worldwide. However, despite this tremendous toxicity concern, the binding mode of As(III) and Pb(II) to proteins is poorly understood. To clarify the requirements for toxic metal binding to metalloregulatory sensor proteins such as As(III) in ArsR/ArsD and ...
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This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...
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Pb(2+) complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetric Pb(2+) models to see what factors are needed to get a bisdirected lone pair. Two important mechanisms have been found: First, the repulsion of th...
متن کاملdeterminant of the hankel matrix with binomial entries
abstract in this thesis at first we comput the determinant of hankel matrix with enteries a_k (x)=?_(m=0)^k??((2k+2-m)¦(k-m)) x^m ? by using a new operator, ? and by writing and solving differential equation of order two at points x=2 and x=-2 . also we show that this determinant under k-binomial transformation is invariant.
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ژورنال
عنوان ژورنال: Journal of Superconductivity and Novel Magnetism
سال: 2011
ISSN: 1557-1939,1557-1947
DOI: 10.1007/s10948-011-1132-6