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

无机化学、生物无机化学和金属有机化学项目的这一奖项支持犹他州立大学的Alexander I.Boldyrev教授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Lewis描述不成立的系统之一，因为它们没有足够的电子来形成定域的双中心、2电子键。这项研究旨在开发一种新的工具来用岛芳烃碎片(IAF)来表示一般波函数，它将包括孤子对、2c-2e键和nc-2e键等元素。后者可以被看作是一对电子在两个以上的原子上离域的团簇单元，换句话说，是岛状芳香碎片。金属团簇、类金属团簇和非金属团簇将是本研究的重点。目标是为星系团开发一个有效的IAF工具，在大量系统上进行测试，并为星系团产生一个简单的有效化学键模型。这种方法旨在发展无机化学中统一的化学键理论，设计包括具有特殊性质的纳米材料在内的新材料，并从化学键的断裂和形成方面了解化学反应是如何发生的。目前还没有理论工具能够将一般的完全离域的波函数分解为三个或更多原子的分子碎片上的部分离域区域。这项研究将开发一种理论和计算方法来执行这样的计算和预测主族团簇的稳定性。

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.