Getting to grips with reactive inorganic molecules

化学是关于变化的科学。我们感兴趣的是了解化学反应性和化学反应中产生的短暂中间体。我们将追求一个多学科的计划，探索无机分子的结构和键，并将这些特征与它们的反应性和化学性质联系起来。对过渡金属的氢化物和sigma键配合物的结构和键的研究形成了研究计划的中心主题。在我们成功表征“agostic”相互作用的基础上，我们将扩展我们非常成功的尖端程序，测量和解释电荷密度；也就是小分子中电子的分布。这将与它们的化学性质联系起来。我们将研究一些金属氢化物配合物中有趣的量子力学行为，同时制备显示这种性质的配合物的新例子。我们还将寻求证据的行为氟化氢，HF，作为一个完整的分子配体在过渡金属化合物。初步研制了一种激光照射金属配合物的活化装置。核磁共振波谱将用于识别和表征由该技术产生的反应性瞬态分子。这些光化学生成的物质是工业和化学合成中重要反应的关键中间体。我们还将使用上述电荷密度技术来研究作为生物系统中金属酶模型的选定无机分子。正是这些体系中的电子分布决定了它们的高活性和选择性；电荷密度分析将使我们能够直接观察到这种电子分布，并有望更好地理解它们的化学性质。

Chemistry is the Science of change. We are interested in understanding chemical reactivity and the ephemeral intermediates that are produced in chemical reactions. We will pursue a multi-disciplinary program that explores the structure and bonding of inorganic molecues, and relates these features to their reactivity and chemical properties.A study of the structure and bonding displayed by hydride and sigma-bond complexes of the transition metals forms the central theme of the research proposal. Building on our successful characterization of 'agostic' interactions, we will expand our highly successful cutting-edge program that measures and interprets the charge density; i.e. the distribution of electrons in in small molecules. This will then be related back to their chemical properties. We will examine the intriguing quantum mechanical behaviour of in some metal hydride complexes, at the same time preparing new examples of complexes displaying this property.  We will also seek evidence for the behaviour of hydrogen fluoride, HF, as an intact molecular ligand in transition metal compounds.A preliminary study has developed an apparatus for in activation of metal complexes using laser irradiation. NMR spectroscopy will be used to identify and characterize the reactive transient molecules generated by this technique. Photochemically generated species like these are key intermediates in important reactions in industry and chemical synthesis. We will also use the charge density techniques described above to study selected inorganic molecules that serve as models for metalloenzymes in biological systems. It is the electron distribution in these systems that determines their high activity and selectivity; charge density analysis will allow us to observe this electron distribution directly, and hopefully to understand their chemistry better.