title: The phosphaethynolate anion reacts with unsaturated bonds: DFT investigations into [2+2], [3+2] and [4+2] cycloadditions.
abstract: Density functional theory (DFT) calculations were carried out to investigate the [2+2], [3+2] and [4+2] cycloadditions of the phosphaethynolate anion (PCO(-)). The results reveal that the electronic properties of different unsaturated compounds play a crucial role in reactivity and regioselectivity.
authors.affiliation: Department of Chemistry, College of Chemistry and Chemical Engineering, Key Laboratory for Chemical Biology of Fujian Province, Xiamen University, Xiamen 361005, Fujian, China. yfzhao@xmu.edu.cn and Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0343, USA.
authors.forename: Liu Leo
authors.initials: LL
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China. jun.zhu@xmu.edu.cn.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhu
authors.affiliation: Department of Chemistry, College of Chemistry and Chemical Engineering, Key Laboratory for Chemical Biology of Fujian Province, Xiamen University, Xiamen 361005, Fujian, China. yfzhao@xmu.edu.cn and Key Laboratory of Bioorganic Phosphorus Chemistry and Chemical Biology (Ministry of Education), Department of Chemistry, Tsinghua University, Beijing 100084, China.
authors.forename: Yufen
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry; D061565:Cycloaddition Reaction; D008958:Models, Molecular; D009943:Organophosphorus Compounds / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D009943:Organophosphorus Compounds; D002248:Carbon Monoxide