jp7b10482_si_001.pdf (1.7 MB)
Structural Trends in Monoboronyl Compounds: Analysis of the Interaction of Second-Row Elements with BO
journal contribution
posted on 2017-12-11, 00:00 authored by Pilar Redondo, Víctor M. Rayón, Carmen Barrientos, Antonio LargoA theoretical study of the monoboronyl
compounds of second-row
elements, [XBO] (X = Na, Si, P, S, Cl), has been carried out. It is
observed that the preference for the XBO arrangement is higher when
moving to the right of the period. In the case of sodium monoboronyl
three minima were characterized, all lying rather close in energy:
linear NaBO, linear NaOB, and an L-shaped structure. Linear NaBO and
the L-shaped structure are nearly isoenergetic, whereas linear NaOB
is located 2.11 kcal/mol above linear NaBO. The barrier for the conversion
of the L-shaped structure into linear NaBO is about 5.1 kcal/mol,
suggesting that both species could be potential targets for experimental
detection. For silicon monoboronyl, two minima, linear SiBO and linear
SiOB, are found, the latter lying about 13 kcal/mol above SiBO. The
barrier for the isomerization of SiOB into SiBO is estimated to be
11.4 kcal/mol. For phosphorus, sulfur, and chlorine monoboronyls the
linear XBO isomer is clearly the most stable one, and the barriers
for the conversion into XOB species are relatively high, suggesting
that quite likely the linear XBO isomer should be the main experimental
target. All studied monoboronyls are relatively stable, with dissociation
energies increasing from left to right of the second-row (69.8 kcal/mol
for NaBO and 118.98 kcal/mol for ClBO). An analysis of the bonding
for second-row monoboronyls has been carried out, emphasizing the
different characteristics of the X–B and X–O bonds along
the second row.