2016
DOI: 10.1007/s11224-016-0897-4
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Monosubstituted Phenylboronic Acids, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation

Abstract: Phenylboronic acids (PBAs) are an important class of compounds with diverse applications in synthetic, biological, medicinal, and materials chemistry. In this investigation we report structural and thermochemical parameters for several monosubstituted ortho, meta, and para PBAs, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F). Equilibrium geometries of all the PBAs discussed in this article were obtained using second-order Møller-Plesset perturbation theory (MP2) with the Dunning-Woon aug-cc-pVDZ basi… Show more

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Cited by 5 publications
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“…108 Furthermore, substituted boronic acids are one of the few groups of organoboron compounds whose thermochemical properties have been investigated by computational means using Gaussian-n composite methods, the other being boroxines. [109][110][111] Specifically, Rao et al have calculated the standard enthalpies of formation of selected monosubstituted phenylboronic acids and their different isomers at the G3 level of theory (Table 7). 109 As the parent compound is included amongst those in Table 1, we have now estimated the enthalpies of all systems investigated by Rao et al with the help of group contributions derived herein.…”
Section: Dalton Transactions Papermentioning
confidence: 99%
See 1 more Smart Citation
“…108 Furthermore, substituted boronic acids are one of the few groups of organoboron compounds whose thermochemical properties have been investigated by computational means using Gaussian-n composite methods, the other being boroxines. [109][110][111] Specifically, Rao et al have calculated the standard enthalpies of formation of selected monosubstituted phenylboronic acids and their different isomers at the G3 level of theory (Table 7). 109 As the parent compound is included amongst those in Table 1, we have now estimated the enthalpies of all systems investigated by Rao et al with the help of group contributions derived herein.…”
Section: Dalton Transactions Papermentioning
confidence: 99%
“…[109][110][111] Specifically, Rao et al have calculated the standard enthalpies of formation of selected monosubstituted phenylboronic acids and their different isomers at the G3 level of theory (Table 7). 109 As the parent compound is included amongst those in Table 1, we have now estimated the enthalpies of all systems investigated by Rao et al with the help of group contributions derived herein. The expected uncertainties of the two different approaches are similar, making a comparison between them particularly illustrative.…”
Section: Dalton Transactions Papermentioning
confidence: 99%