Conversion from Cyclic to Chain Structure in Boron Carbonyl Clusters:A Study of Infrared Spectroscopy of B3(CO)n+ n=3-6
作者单位：Department of Chemistry Fudan University
会议名称：《中国化学会第30届学术年会-第四十四分会：化学动力学》
会议日期：2016年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
关 键 词：Boron Carbonyl Clusters Infrared Photodissociation Spectroscopy Theoretical Calculations Ligand contributions B3
摘 要：Boron is an interesting element with unusual polymorphism.B is the smallest cluster in the series of pure boron clusters,which plays an important role for maintaining the 3c-2e bonds in planar and fullerene *** studies on B compounds all show great stability with 2πaromaticity[1-3].Here,we report a study of infrared photodissociation spectroscopy for the B(CO)n(n=3)clusters in the carbonyl stretching frequency *** clusters were generated via a laser vaporization ion source in a pulse molecule beam in gas phase;and Density functional theory was carried out in the comparison between the simulated results and the experimental *** B(CO)has a Dsymmetry with a Huckelπaromatic B ring,whereas the B(CO)is characterized to have a Dstructure with a linear Boron *** B(CO)is also determined to have a chain Boron framework with *** B(CO)takes B(CO)as the core with a tagging carbonyl *** found,as the increase of the ligand number around the B unit,repulsion energies between ligands *** thus,the boron frameworks are more like to form chain structures rather than the ring-like *** result provides a fundamental understanding of ligand contributions on the B structure in the boron clusters.