Computational Analysis of Transition Metal-Terminal Boride Complexes.

Title Computational Analysis of Transition Metal-Terminal Boride Complexes.
Authors Y.S. Ceylan; T.R. Cundari
Journal J Phys Chem A
DOI 10.1021/acs.jpca.7b09103

A computational analysis of model transition-metal terminal boride [MB(PNP)] complexes is reported. A combination of density functional theory methods, natural bond orbital analysis, and multiconfiguration self-consistent field calculations were employed to investigate the structure and bonding of terminal boride complexes, in particular, the extent of metal d?-boron p? bonding. Comparison of metal-boride, -borylene, and-boryl bond lengths confirms the presence of metal-boron ? bonds, albeit the modest shortening (?3%) of the metal-boron bond suggests that the ?-bonding is very weak in terminal borides. Calculated free energies of H addition to the boride complexes to yield the corresponding boryl complexes indicate that metal-boride ?-bond strengths are 22 kcal/mol or less as compared to 44 kcal/mol for an analogous nitride complex. It is concluded that, for the boride complexes studied, covering a range of different 4d and 5d metals, that the metal-boride bond consists of a reasonably covalent ? but two very polarized metal-boron ? bonds. The high polarization of the boron-to-metal ? bonds indicates that the terminal boride is an acceptor or Z-type ligand.

Citation Y.S. Ceylan; T.R. Cundari.Computational Analysis of Transition Metal-Terminal Boride Complexes.. J Phys Chem A. 2017;121(48):93589368. doi:10.1021/acs.jpca.7b09103

Related Elements


See more Boron products. Boron Bohr ModelBoron (atomic symbol: B, atomic number: 5) is a Block P, Group 13, Period 2 element with an atomic weight of 10.81. The number of electrons in each of boron's shells is 2, 3 and its electron configuration is [He] 2s2 2p1. The boron atom has a radius of 90 pm and a Van der Waals radius of 192 pm. Boron was discovered by Joseph Louis Gay-Lussac and Louis Jacques Thénard in 1808 and was first isolated by Humphry Davy later that year. Boron is classified as a metalloid is not found naturally on earth. Elemental BoronAlong with carbon and nitrogen, boron is one of the few elements in the periodic table known to form stable compounds featuring triple bonds. Boron has an energy band gap of 1.50 to 1.56 eV, which is higher than that of either silicon or germanium. The name Boron originates from a combination of carbon and the Arabic word buraqu meaning borax.

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