The Solitary Isomer of C60H18 Is Proven to Have a C3v Crown Shape: Crystal Structure Determination and Synthesis of Its Triruthenium Cluster Complex. Issue 48 (8th October 2015)

• Record Type: Journal Article
• Authors: Chen, Chi‐Shian; Chuang, Tsung‐Han; Liu, Yi‐Hung; Yeh, Wen‐Yann
• Is Part Of: Chemistry. Volume 21:Issue 48(2015)
• Page Start: 17229
• Page End: 17233
• Publication Date: 2015-10-08
• Subjects: cluster compounds -- fullerenes -- hydrogen transfer -- ruthenium -- structure elucidation; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201503410
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: Analytically pure C60 H18 is obtained by a Ru3 cluster complexation and decomplexation method. The crystal structure of C60 H18 consists of one flattened hemisphere, to which all 18 hydrogen atoms are symmetrically bonded, and one curved hemisphere akin to C60 . A benzenoid ring in the flattened hemisphere is isolated from the residual π systems by a belt composed of sp 3 ‐hybridized CH units. The average out‐of‐plane distances for carbon atoms attached to the benzenoid ring (0.14 Å) is substantially larger than that found in C60 F18 (0.06 Å). Several long C(sp 3 )C(sp 3 ) single bond lengths [1.61(3)–1.65(3) Å] are observed for C60 H18 . The reaction of [Ru3 (CO)12 ] and C60 H18 produces [Ru3 (CO)9 (μ3 ‐η 2, η 2, η 2 ‐C60 H18 )] (1 ), where the Ru3 triangle is regiospecifically linked to the hexagon opposite to the benzenoid ring. Compound1 is the first transition metal complex of a polyhydrofullerene (fullerane). C60 H18 and1 have been characterized by 1 H and 13 C NMR, UV/Vis, and mass spectroscopies. The HOMO–LUMO gap of C60 H18 is evaluated to be 1.51 V by cyclic voltammetry. Abstract : Crowning glory : The benzenoid ring in the flattened hemisphere of C60 H18 appears less aromatic than that in C60 F18 . Several long C(sp 3 )C(sp 3 ) bond lengths [1.61(3)–1.65(3) Å] are observed. The reaction of C60 H18 with [Ru3 (CO)12 ] produces [Ru3 (CO)9 (μ3 ‐η 2, η 2, η 2 ‐C60 H18 )], which is the first transition metal complex of a polyhydrofullerene (fullerane).