Core Facility Gas Electron Diffraction and Small Molecule Structures Centre, Bielefeld (GED@BI)

准确的分子结构是理解化学反应性和分子性质的关键。国际核心设施GED@BI致力于通过两种专门技术测定小分子的结构：原位生长晶体的气体电子衍射（GED）和x射线衍射（XRD）。我们建议将对GED@BI的支持延长第二个资助期，直至达到完全自给自足的状态。GED是研究不受分子间相互作用扭曲的自由分子的最有力的方法。它是晶体样品的标准方法——单晶XRD的补充。XRD可以扩展到液体或气体，如果它们在衍射仪上直接（原位）结晶。此外，XRD可以确定电子密度分布，以进行详细的键合描述。在许多情况下，所提出的方法是唯一适用于确定新化合物结构的方法。它们在基础和应用化学科学中得到了应用，特别是在研究不寻常的键合情况、构象行为、簇化合物、弱分子间或分子内相互作用等方面。比较气态和固态结构提供了分子间相互作用的结构结果的信息。GED数据也用于验证或反驳量子化学单分子计算。核心设施GED@BI运行着世界上最先进的高分辨率GED仪器，也是欧盟唯一的仪器。它是原位生长晶体进行XRD分析的少数地方之一。在第一个资助期内，已经进行并发表了许多成功的结构确定。国际用户的范围发生了变化并扩大了。数据质量得到了提高，并开发了新的样品处理方法。在GED仪器现代化、广泛改进和自动化之后，其能力已经达到极限。作为一项高度可持续的长期投资，我们现在计划建立一个新的仪器（由比勒费尔德大学支持的单独仪器拨款资助），以促进仪器和数据分析的发展。在第一个筹资期间，GED@BI已显示出成功的管理概念，并有能力获得相当一部分必要的资金，以支付全部费用。最初提出的一些筹资办法比其他办法更为适当。建议在第二个支助时期试行另一项小型研究建议的新方案。在比勒费尔德大学的支持下，将实现可持续员工管理的最新概念。凭借这些概念，GED@BI在两个领域的专业知识和培养博士生的能力以及在其周边建立一个由年轻学者组成的独立研究小组的能力上都取得了连续性，并将进一步提供最高质量的全面结构确定服务。

Accurate molecular structures are the key for understanding chemical reactivity and molecular properties. The international core facility GED@BI is dedicated to structure determination of small molecules by two specialized techniques: gas electron diffraction (GED) and X-ray diffraction (XRD) of in-situ grown crystals. We propose to extend the support GED@BI for a second funding period until it reaches a fully self-sustaining state. GED is the most powerful method for investigating free molecules, undistorted by intermolecular interactions. It is complementary to single-crystal XRD, the standard method for crystalline samples. XRD can be extended to liquids or gases, if they are crystallized directly (in situ) on a diffractometer. In addition, XRD allows determining electron density distributions for detailed bonding description. The proposed methods are in many cases the only applicable to determine the structure of new compounds. They find applications in fundamental and applied chemical science, in particular to study unusual bonding situations, conformational behaviour, cluster compounds, weak inter- or intramolecular interactions and many more. Comparing gas and solid state structures provides information on structural consequences of intermolecular interactions. GED data also serve to validate or disprove quantum-chemical single-molecule calculations. The core facility GED@BI runs the most modern instrument for high-resolution GED worldwide and the only one in the EU. It is one of few places for XRD of in-situ grown crystals. Many successful structure determinations have been carried out and published during the first funding period. The range of international users has changed and widened. Data quality and has been improved and new methods of sample handling have been developed. After the GED instrument has been modernized, widely improved and automated, the limits of its capacity have been reached. As a highly sustainable long-term investment, we plan now to build a new instrument (financed by a separate instrument grant, supported by Bielefeld University), to foster instrumental and data analysis development.During the first funding period GED@BI has demonstrated successful manage¬ment concepts and its ability to acquire a substantial part of the necessary funds to run full-cost financed. Some of the initially proposed financing schemes turned out to be more appropriate than others. An additional new scheme of small research proposals is suggested to be tried in this second period of support. An updated concept for sustainable staff management will be realized with support of Bielefeld University. With these concepts GED@BI has secured continuity in expertise in both fields of expertise and the ability to train PhD students as well as to associate an independent research group of a young academic in its periphery and will further provide a comprehensive structure-determination service of highest quality.