Design And Computation Of Molecules Based On Boron Aromatic Rings

With the rapid development of quantum chemistry in many fields,it has been playing an important role in various chemical research fields and interdisciplinary fields.Quantum chemistry is used to calculate and study its intrinsic properties at the level of a single molecule.This can be used to design new molecules and materials,predict the possibility of synthesis,and evaluate the applicability of the designed molecular system.The research results can be further theoretical guidance in chemical experiments.Due to the "electron-deficient" characteristic of boron,one of the empty orbitals can accept foreign lone pair electrons,and it is easy to form a stable coordination compound with the donor electrons.This type complex with the coordination structure,its chemical bonding model and properties is different to the counterpart of carbon.So boron has a wide range of applications in chemistry.In recent years,researches indicated that boron has the property of “transition metal”,which undoubtedly opens a new direction for the development of boron chemistry.The molecular of planar boron ring with aromaticity have becoming an attractive material as a potential novel inorganic ligand.However,the structure of the mono-boron ring is not stable,so it is important to find a structure that can make the planar boron ring exist stably.In recent years,great progress has been made in the study of cyclic-boron molecules.In particular,there is a bond between the boron and the ligand in form of the “donor-acceptor” bonding coordination,which allows us to find boron ring molecules that may be stable.The moleculars was designed and combined with the density functional theory(DFT)method to perform theoretical calculations on the properties and stability of the molecular system.The result of the settlement also applies to the design of metallocene-boron molecular materials based on aromatic boron ring species.Therefore,studying the structure and properties of molecules,and exploring the formation of these compounds,it's necessary to discover the new functional materials based on the research.In this thesis,DFT calculations are used to design novel aromatic boron ring molecules,and theoretical calculations are performed on aromatic boron ring molecular materials.Our results show that the designed molecules have good aromaticity and stability.Moreover,this type of molecular system structure is similar to the cyclopentadienyl counterpart of carbon in the periodic table of elements.If it can be applied to the metallocene design of transition metals,it will greatly expand the research and application of metallocene complexes.