Two faces of triel bonds in boron trihalide complexes.

Title Two faces of triel bonds in boron trihalide complexes.
Authors S.J. Grabowski
Journal J Comput Chem
DOI 10.1002/jcc.25056

The N???B triel bonds in complexes of boron trihalides, BX3 (X?=?F, Cl, Br, and I), with species acting as Lewis bases through the nitrogen center, NH3 , N2 , and HCN, are analyzed theoretically (MP2/aug-cc-pVTZ calculations). It is confirmed that stronger Lewis acid properties of the boron center are observed for the BCl3 moiety than for the BF3 one in complexes with the strong Lewis base (NH3 ); while the opposite order is observed for complexes with the weak Lewis base (N2 ). The BX3 ?NCH complexes (for X?=?Cl, Br, and I) are characterized by two tautomeric forms and by two corresponding N???B distances, the shorter one possesses characteristics of the covalent bond. In a case of the BF3 ?NCH complex one energetic minimum is observed. Ab initio calculations are supported by an analysis of molecular electrostatic potentials (EPs) and electron density distributions. The quantum theory of 'atoms in molecules' and the decomposition of the energy of interaction are applied. The aforementioned acidity orders as well as the existence of two tautomers for some of complexes result partly from the electrostatic interactions' balance; the EP distribution is different for the BF3 species than for the other BX3 species where X?=?Cl, Br, and I. © 2017 Wiley Periodicals, Inc.

Citation S.J. Grabowski.Two faces of triel bonds in boron trihalide complexes.. J Comput Chem. 2018;39(9):472480. doi:10.1002/jcc.25056

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.

Related Forms & Applications