Reactivity of Tantalum Carbide Cluster Anions TaC ( n = 1-4) with Dinitrogen.

Title Reactivity of Tantalum Carbide Cluster Anions TaC ( n = 1-4) with Dinitrogen.
Authors L.H. Mou; Q.Y. Liu; T. Zhang; Z.Y. Li; S.G. He
Journal J Phys Chem A
DOI 10.1021/acs.jpca.8b01329

Dinitrogen activation/fixation is one of the most important and challenging subjects in synthetic as well as theoretical chemistry. In this study, the adsorption reactions of N onto TaC ( n = 1-4) cluster anions have been investigated by means of mass spectrometry in conjunction with density functional theory calculations. Following the experimental results that only TaC was observed to adsorb N, theoretical calculations predicted that the TaC reaction system (TaC + N ? TaCN) has a negligible barrier on the approach of N molecule while insurmountable barriers are located on the reaction pathways of TaC/N reaction systems. The natural bond orbital and molecular orbital analysis indicated that the more positive charge on the metal center of TaC would facilitate the initial approach of the nonpolar N molecule, and the appropriate frontier orbital of TaC with proper symmetry (?-type 5d orbital) which can match up well with the ?* antibonding orbital of the N molecule with less ? repulsion and more possibility for ? back-donation would be helpful for the formation of the stable encounter complexes. This study reveals the fundamental rules and key factors governing the N adsorption.

Citation L.H. Mou; Q.Y. Liu; T. Zhang; Z.Y. Li; S.G. He.Reactivity of Tantalum Carbide Cluster Anions TaC ( n = 1-4) with Dinitrogen.. J Phys Chem A. 2018;122(13):34893495. doi:10.1021/acs.jpca.8b01329

Related Elements


See more Tantalum products. Tantalum (atomic symbol: Ta, atomic number: 73) is a Block D, Group 5, Period 6 element with an atomic weight of 180.94788. Tantalum Bohr ModelThe number of electrons in each of tantalum's shells is [2, 8, 18, 32, 11, 2] and its electron configuration is [Xe] 4f14 5d3 6s2. The tantalum atom has a radius of 146 pm and a Van der Waals radius of 217 pm. High Purity (99.999%) Tantalum (Ta) MetalTantalum was first discovered by Anders G. Ekeberg in 1802 in Uppsala, Sweden however, it was not until 1844 when Heinrich Rose first recognized it as a distinct element. In its elemental form, tantalum has a grayish blue appearance. Tantalum is found in the minerals tantalite, microlite, wodginite, euxenite, and polycrase. Due to the close relation of tantalum to niobium in the periodic table, Tantalum's name originates from the Greek word Tantalos meaning Father of Niobe in Greek mythology.

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