当前位置：
X-MOL 学术
›
Organometallics
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Polyhedral Trimetallaboranes of the Group 9 Metals: Isocloso versus Capped and Uncapped Closo Deltahedra
Organometallics ( IF 2.5 ) Pub Date : 2018-06-14 , DOI: 10.1021/acs.organomet.8b00077 Amr A. A. Attia 1 , Alexandru Lupan 1 , R. Bruce King 2
Organometallics ( IF 2.5 ) Pub Date : 2018-06-14 , DOI: 10.1021/acs.organomet.8b00077 Amr A. A. Attia 1 , Alexandru Lupan 1 , R. Bruce King 2
Affiliation
|
The structures and energetics of the trimetallaboranes Cp3M3Bn–3Hn–3 (Cp = η5-C5H5; M = Co, Rh, Ir; n = 5–12) have been investigated by density functional theory. The capped- octahedral structures of the experimentally known 7-vertex trimetallaboranes (η5-R5C5)3M3B4H4 (R = H, M = Co; R = Me, M = Co, Rh, Ir) with the three degree 5 vertices occupied by metal atoms correspond to the lowest-energy structures by substantial margins. The lowest-energy structures for the 8- and 9-vertex Cp3M3Bn–3Hn–3 (M = Co, Rh, Ir) systems have central closo deltahedra despite their 2n rather than the 2n + 2 skeletal electrons suggested by the Wade–Mingos rules for closo deltahedra. The lowest-energy structures for the 10-vertex Cp3M3B7H7 as well as the experimentally known Cp*3Rh3B7H7 have a central M3B7 isocloso deltahedron with one of the metal atoms located at the unique degree 6 vertex. All of the low-energy 11-vertex Cp3M3B8H8 (M = Co, Rh, Ir) structures, including the experimentally known Cp*3Co3B8H8, have a central M3B8 closo/isocloso deltahedron with one of the metal atoms located at the unique degree 6 vertex. The central M3B9 polyhedra in the lowest energy structures for the 12-vertex systems Cp3M3B9H9 (M = Co, Rh, Ir) are not regular icosahedra but instead 12-vertex deltahedra with two degree 6 vertices for two of the three metal atoms balanced by two degree 4 vertices. This deltahedron is derived from the regular icosahedron by a diamond–square–diamond transformation.
中文翻译：
第9类金属的多面体三金属硼烷：异氯仿vs封端和未封端Closo Deltahedra
所述trimetallaboranes的结构和能量学的Cp 3中号3乙Ñ -3 ħ Ñ -3（CP =η 5 -C 5 H ^ 5 ; M = CO，铑，铱; Ñ = 5-12）已经通过密度泛函调查理论。通过实验已知7-顶点trimetallaboranes的capped-八面体结构（η 5 -R 5 Ç 5）3中号3乙4 ħ 4（R = H，M = Co; R = Me，M = Co，Rh，Ir）具有金属原子占据的三个5度顶点对应于最低能级结构，具有相当大的边距。8和9顶点Cp 3 M 3 B n –3 H n –3（M = Co，Rh，Ir）系统的最低能量结构尽管具有2 n而不是2 n + 2却具有中心closo deltahedra。韦德-明戈斯（Wade-Mingos）提出的梭状三角洲规则的骨架电子。10顶点Cp 3 M 3 B 7 H 7的最低能量结构以及实验已知的Cp * 3 Rh 3 B7 H 7具有中心M 3 B 7异氯杂四面体，其中一个金属原子位于唯一的6度顶点。所有低能11顶点Cp 3 M 3 B 8 H 8（M = Co，Rh，Ir）结构，包括实验已知的Cp * 3 Co 3 B 8 H 8，都具有中心M 3 B 8 closo / isocloso deltaahedron，其中一个金属原子位于唯一的6度顶点。12顶点系统Cp的最低能量结构中的中心M 3 B 9多面体3 M 3 B 9 H 9（M = Co，Rh，Ir）不是规则的二十面体，而是12顶点deltahedra，其中两个金属6顶点具有两个6顶点，两个金属原子由两个4顶点平衡。该deltaahedron是通过钻石-正方形-钻石变换从常规二十面体衍生而来的。
更新日期：2018-06-14
中文翻译：
第9类金属的多面体三金属硼烷：异氯仿vs封端和未封端Closo Deltahedra
所述trimetallaboranes的结构和能量学的Cp 3中号3乙Ñ -3 ħ Ñ -3（CP =η 5 -C 5 H ^ 5 ; M = CO，铑，铱; Ñ = 5-12）已经通过密度泛函调查理论。通过实验已知7-顶点trimetallaboranes的capped-八面体结构（η 5 -R 5 Ç 5）3中号3乙4 ħ 4（R = H，M = Co; R = Me，M = Co，Rh，Ir）具有金属原子占据的三个5度顶点对应于最低能级结构，具有相当大的边距。8和9顶点Cp 3 M 3 B n –3 H n –3（M = Co，Rh，Ir）系统的最低能量结构尽管具有2 n而不是2 n + 2却具有中心closo deltahedra。韦德-明戈斯（Wade-Mingos）提出的梭状三角洲规则的骨架电子。10顶点Cp 3 M 3 B 7 H 7的最低能量结构以及实验已知的Cp * 3 Rh 3 B7 H 7具有中心M 3 B 7异氯杂四面体，其中一个金属原子位于唯一的6度顶点。所有低能11顶点Cp 3 M 3 B 8 H 8（M = Co，Rh，Ir）结构，包括实验已知的Cp * 3 Co 3 B 8 H 8，都具有中心M 3 B 8 closo / isocloso deltaahedron，其中一个金属原子位于唯一的6度顶点。12顶点系统Cp的最低能量结构中的中心M 3 B 9多面体3 M 3 B 9 H 9（M = Co，Rh，Ir）不是规则的二十面体，而是12顶点deltahedra，其中两个金属6顶点具有两个6顶点，两个金属原子由两个4顶点平衡。该deltaahedron是通过钻石-正方形-钻石变换从常规二十面体衍生而来的。
京公网安备 11010802027423号