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Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M3(C6R6)2(M = Ni, Pd, Pt; R = H, F)

✍ Scribed by Ke Zhou

Book ID: 118789978
Publisher: Springer-Verlag
Year: 2012
Tongue: English
Weight: 432 KB
Volume: 18
Category: Article
ISSN: 1610-2940
DOI: 10.1007/s00894-012-1418-z

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## Abstract The bond‐formation processes between the d^10^ metal fragments Ni(PR~3~)~2~ (R = H, CH~3~, F, CF~3~, Ph) and acetylene have been studied by density functional theory with the BP86 functional and large TZV(2df,2pd) basis sets. The Ni–acetylene bonds have been analyzed in terms of distort