Theoretical study of isomers XBEY, BEXY, and XYBE (E = N, P, and As, and X, Y = F and Cl): Substituent effect

Abstract

In order to obtain significant insights into effects of the substituents on characters of the novel boron-containing molecules, the optimized structures, energetics, and potential energy surfaces of the three series isomers, XBEY, BEXY, and XYBE (E = N, P, and As, and X, Y = F and Cl), have been examined in detail using high-accuracy quantum chemical calculations, in which the corresponding values are obtained at the M06-2X, MP2, and QCISD(T) levels of theory, respectively. Our findings demonstrate that the BEXY isomers possess less stable with respect to the XYBE derivatives, implying the boron-containing molecules prefer B-substitution much more than E-substitution. Moreover, stability of the XBEY is comparable to that of the XYBE, however, the corresponding difference can be identified by substituent effect as well, that is, a more X and Y electronegativity, a larger E atomic radius, and a more B-substitution result in greater structure stabilization.