价(化学)
离域电子
原子轨道
简并能级
密度泛函理论
卡宾
结晶学
离子
化学
轨道能级差
分子轨道
计算化学
物理
分子
量子力学
催化作用
有机化学
电子
作者
Thomas J. Robilotto,John Bacsa,Thomas Gray,Joseph P. Sadighi
标识
DOI:10.1002/anie.201206712
摘要
Isolobal and isolatable: A triangular [L3Au3]+ ion, bearing N-heterocyclic carbene ligands (L), is crystallographically characterized (see structure; Au yellow, C gray, N blue). Density functional theory suggests full valence delocalization among the gold atoms, with the HOMO composed largely of gold 6s orbitals and the LUMO comprising a degenerate pair. This orbital picture is analogous to that of [H3]+. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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