Structure of permethyltantalocenephenylmethanecarbothialdehyde hydride, (η5-C5Me5)2Ta(η2-SCHCH2C6H5)H
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چکیده
منابع مشابه
Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(η5-C5H4 cC4H3 NPh)(η5-C5H5)]
The mol-ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl-pyrrole heterocycle bound to one cyclo-penta-dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol-ecule with plane inter-sections of 2.78 (17)° between the pyrrole and the N-bonded phenyl ring and of 8.17 (18)° between the pyrrole and t...
متن کاملCrystal structure of bis(η2-ethylene)(η5-pentamethylcyclopentadienyl)cobalt
The title compound, [Co(C10H15)(C2H4)2], was prepared by Na/Hg reduction of [Co2(C10H15)2(μ-Cl)2] in THF under an ethyl-ene atmosphere and crystallized from pentane at 193 K. The Co-C(olefin) bonds have an average length of 2.022 (2) Å, while the Co-C(penta-dien-yl) bonds average 2.103 (19) Å. The olefin C=C bonds are 1.410 (1) Å. The dihedral angle between the planes defined by the cyclo-penta...
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[This corrects the article DOI: 10.1107/S2056989015024214.].
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In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH ion. We first determine potential energy curves for several states using different basis sets and discuss their predicted accuracy by comparing our values of the w...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section C Crystal Structure Communications
سال: 1992
ISSN: 0108-2701
DOI: 10.1107/s0108270191011927