Quadrupole ion trap mass spectrometer with electrospray-ionization source and cryo option

电喷雾电离(ESI)质谱学已被证明是鉴定化学转化的活性中间体，特别是涉及有机金属的活性中间体的最有效的分析技术之一。此外，对质量选择离子的气相实验还可以探索这些物种的微观反应活性，而不会受到分子间交换过程或溶剂配位的复杂影响。这样获得的机理洞察力对于合理和系统地开发改进的合成和催化应用是至关重要的。所要求的ESI四极离子陷阱质谱仪将用于阐明铁催化的交叉偶联反应和钴催化的C-H活化反应。此外，它还将被用来详细研究有机金属物种的典型基本步骤，如氧化加成、质子转移反应和还原消除。为此，所要求的仪器包括一个冷却装置，它将允许将实际离子陷阱以及其中的受限氦气体和质量选择离子的温度降低到100K。这样，变温实验将变得可行，并提供关于所探测的基本步骤的能量学的深入信息。此外，冷却方案将有助于检测不耐热的中间体。主管申请人在使用ESI四极离子陷阱质谱仪进行有机金属反应的机理研究方面具有丰富的经验，其中大部分是在2008年投入使用的此类仪器进行的。由于频繁向该仪器注入高活性有机金属的样品溶液造成的严重磨损，以及新一代四极离子陷阱质谱仪的开发，它不再允许进行最先进的实验，需要尽快更换。所要求的文书将取代旧文书，从而确保申请者及其合作伙伴能够保持其国际竞争力。此外，它的冷却选项将允许有希望的新型实验，这是旧设备无法实现的。

Electrospray-ionization (ESI) mass spectrometry has been demonstrated to be one of the most powerful analytical techniques to identify reactive intermediates of chemical transformations, particularly those involving organometallics. Gas-phase experiments on mass-selected ions can moreover probe the microscopic reactivity of these species without the complicating effects of intermolecular exchange processes or solvent coordination. The thus obtainable mechanistic insight is of key importance for the rational and systematic development of improved synthetic and catalytic applications.The requested ESI quadrupole-ion trap mass spectrometer will be used for elucidating iron-catalyzed cross-coupling and cobalt-catalyzed C–H activation reactions. Furthermore, it will be employed for examining prototypical elementary steps of organometallic species, such as oxidative additions, proton-transfer reactions, and reductive eliminations, in great detail. To this end, the requested instrument comprises a cooling device, which will permit lowering of the temperature of the actual ion trap as well as the therein confined helium gas and mass-selected ions down to 100 K. In this way, experiments at variable temperatures will become feasible and afford in-depth information on the energetics of the probed elementary steps. In addition, the cooling option will facilitate the detection of thermo-labile intermediates.The applicant in charge has extensive experience in the use of ESI quadrupole-ion trap mass spectrometers for mechanistic studies of organometallic reactions, most of which have been performed with such an instrument commissioned in 2008. Due to the heavy wear resulting from the frequent infusion of sample solutions of highly reactive organometallics into this instrument as well as due to the development of a new generation of quadrupole-ion trap mass spectrometers, it does no longer allow state-of-the-art experiments and needs to be replaced as soon as possible. The requested instrument will substitute the old and, thus, ensure that the applicant and his collaboration partners can maintain their international competitiveness. Moreover, its cooling option will allow for promising new types of experiments that are not possible with the old equipment.