Intermolecular π-hole/n → π* interactions with carbon monoxide ligands in crystal structures

被引：32
作者：
Doppert, Michael Timothy [1 ]
van Overeem, Hannah [1 ]
Mooibroek, Tiddo Jonathan [1 ]
机构：
[1] Univ Amsterdam, vant Hoff Inst Mol Sci, Sci Pk 904, NL-1098 XH Amsterdam, Netherlands
来源：
CHEMICAL COMMUNICATIONS | 2018年 / 54卷 / 85期
关键词：
SOLID-STATE; REACTION PATHS; BASIS-SETS; CARBONYLATION; HYDROGEN; NITROBENZENE; CHEMISTRY; METHANOL; MODEL; RUTHENIUM(II);
D O I：
10.1039/c8cc07557c
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A thorough analysis of the Cambridge Structure Database reveals that intermolecular -hole/n* interactions with carbon monoxide ligands are abundant in the solid state and somewhat directional, particularly with fac-like M(CO)(3) fragments (P < 4.0). High level DFT calculations suggest interacting energies up to about -10 kcal mol(-1) for adducts of charge neutral complexes.
引用
收藏
页码：12049 / 12052
页数：4
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