Development of new island aromatic fragment (IAF) analysis for deciphering chemical bonding in clusters

开发新的岛芳香片段（IAF）分析来破译簇中的化学键

• 批准号: 0714851
• 负责人: Alexander Boldyrev
• 金额: $ 29.4万
• 依托单位: Utah State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-07-01 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0714851&HistoricalAwards=false
• 关键词: Development; new; island; aromatic; fragment

This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports Prof. Alexander I. Boldyrev at Utah State University to develop a new theoretical tool for interpreting a general electronic wave function for polyatomic systems. Homoatomic and heteroatomic clusters are among systems for which the classical Lewis description fails, because they do not possess enough electrons to form localized 2-center, 2-electron bonds. This research is to develop a new tool for representation of a general wave function in terms of island aromatic fragments (IAF), which would include elements as lone pairs, 2c-2e bonds, and nc-2e bonds. The latter can be viewed as cluster units with a pair of electrons delocalized over more than two atoms, or, in other words, island aromatic fragments. Metal, metalloid and nonmetal clusters will be the main focus of this research. The goal is to develop a working IAF tool for clusters, test it on a large number of systems and produce a simple working chemical bonding model for clusters. This approach aims toward developing a unified chemical bonding theory in inorganic chemistry and in designing new materials including nanomaterials with special properties, as well as in understanding how chemical reactions occur in terms of cleavage and formation of chemical bonds.There are currently no theoretical tools capable of dissecting a general completely delocalized wave function into areas of partial delocalization over molecular fragments of three or more atoms. This research will develop a theoretical and computational approach to perform such calculations and predict stabilities of main group clusters.

该奖项在无机，生物无机和有机化学计划支持教授亚历山大我。博尔迪列夫在犹他州州立大学开发了一种新的理论工具，用于解释多原子系统的一般电子波函数。 同原子和杂原子团簇是经典的刘易斯描述失败的系统之一，因为它们没有足够的电子形成局部的2-中心，2-电子键。 本研究旨在开发一种新的工具来表示一般波函数的岛屿芳香片段（IAF），其中包括孤对，2c-2 e键和nc-2 e键的元素。后者可以被看作是一对电子离域超过两个原子的簇单元，或者换句话说，岛芳族片段。 金属、类金属和非金属团簇将是本研究的重点。 我们的目标是开发一个适用于团簇的IAF工具，在大量系统上进行测试，并为团簇生成一个简单的化学键合模型。 这种方法旨在发展无机化学中统一的化学键理论，并设计包括具有特殊性能的纳米材料在内的新材料，目前还没有理论工具能够将一般的完全离域波函数分解成三个或更多个分子片段上的部分离域区域，原子的 本研究将发展一种理论和计算方法来进行这种计算和预测主族团簇的稳定性。