期刊
ORGANOMETALLICS
卷 33, 期 7, 页码 1762-1773出版社
AMER CHEMICAL SOC
DOI: 10.1021/om500119c
关键词
-
资金
- Research Executive Agency of the European Research Council [PIRSES-GA-2009-247671]
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-23156/BQU, CTQ2011-25086]
- Generalitat de Catalunya [2009SGR637, 2009SGR528]
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
- Generalitat de Catalunya (ICREA Academia)
We study the molecular structure and aromaticity in a series of experimental and new in silico designed five-membered heterometallacycles with general formula M(XC3H3)(PH3)(2), where M = OsH3, OsCl3, OsCl2, RuCl2, RhCl2 or IrCl2 and X = NH, O, S, CH-, or CH+. The electron delocalization of the five-membered rings in these complexes is analyzed using the induced magnetic field, NICS, and MCI descriptors of aromaticity. Our results indicate that the five-membered rings in all complexes with X = NH, 0, S, and CH- have a low aromatic character denoted by nonintense diatropic behavior and low MCI values. Five-membered rings in complexes with X = CH+ are clearly paratropic and antiaromatic according to MCI values with the exception of M = OsCl3. The reason for this exception is discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据