Tetracarba-nido-hexa-, -octa, and -decaborane derivatives. NMR study and DFT calculations

被引：5

作者：

Wrackmeyer, Bernd ^{[1
]}

Schanz, Hans-Joerg ^{[2
]}

机构：

[1] Univ Bayreuth, Anorgan Chem 2, D-95440 Bayreuth, Germany

[2] Georgia So Univ, Dept Chem, Statesboro, GA 30460 USA

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2015年 / 798卷

关键词：

Carborane; Metallacarborane; Iron; NMR spectroscopy; DFT calculations; SPIN COUPLING-CONSTANTS; 2-DIMENSIONAL NMR; BORON HYDRIDES; CARBORANES; SPECTROSCOPY; BORANES;

D O I：

10.1016/j.jorganchem.2015.03.011

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

6-Ethyl-1,2,3,4,5-pentamethyl-2,3,4,5-tetracarba-nido-hexaborane(6), 1,2,3,4-tetraethyl-5,6,7,8-tetracarba-nido-octaborane(8), its bis-Fe(CO)(3) complex, and decaalkyl-2,6,8,10-tetracarba-nido-decaboranes(10) were characterized by multinuclear magnetic resonance methods (B-11, C-13 NMR spectroscopy, and heteronuclear C-13{B-11} decoupling experiments). Particular attention was given to measure spin-spin coupling constants J(C-13, B-11). These and other NMR parameters were compared with calculated data, based on optimized gas phase geometries on the B3LYP/6-311 + G(d, p) level of theory, and reasonable agreement was found. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：268 / 273

页数：6

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