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Volumn 35, Issue 16, 1996, Pages 4713-4718

Molecular Structure of Dimethyldichlorotitanium(IV) by Gas-Phase Electron Diffraction, IR and NMR Spectroscopies, and Density Functional Theory Calculations. Unexpected Distortion from Tetrahedral Coordination Geometry

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EID: 0000985816     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic960177n     Document Type: Article
Times cited : (30)

References (60)
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    • note
    • 4 (tensimetric) confirmed a value of n in the range 1.95-2.05 for each sample. The small scale of operation rendered higher accuracy unattainable.
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    • note
    • z2 orbital is no longer excluded by symmetry and the situation becomes intractable.
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    • To be published
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    • note
    • - ions initially diametrically opposed about this cation in order to minimize Coulombic repulsion between the two negative charges and occupying pseudoaxial positions in a sawhorse arrangement. Introduction of a degree of covalent character into the Ti-Cl bonds will lead to greater use of the valence orbitals at the Ti atom and the incorporation of further d character into all Ti-X bonds. Consequently, the Cl-Ti-Cl angle will close down and the C-Ti-C angle will open up from 90° until the combined covalent and electrostatic interactions reach a minimum on the potential energy surface. Such a model makes qualitative sense of the observed valence angles, but suffers from the drawback that Ti s character is again concentrated in the Ti-C bonds, a conclusion at odds with the population analyses we have performed.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.