(2,4,6-Trimethylphenyl)boronic acid–triphenylphosphine oxide (1/1)

Roşca, Sorin; Olaru, Marian; Raţ, Ciprian I.

doi:10.1107/s1600536811051609

Cited by 2 publications

(1 citation statement)

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“…By subsequently including apposite TPPO cocrystals of increasingly acidic H-bond donors, we can create a diverse set of donor–acceptor compounds to pursue a coherent analysis of the O–H···O interactions. In order to accomplish the objective, we have selected 11 TPPO cocrystals − along with the TPPO.hemihydrate polymorphs to render the sample size and quality statistically acceptable (17 O–H···O interactions, Table ) on the basis of the following factors: (i) varying geometrical attributes of the H-bonds (Table ), (ii) different acidic H-bond donors, and (iii) inclusion of the covalent O–H···O interaction.…”

Section: Introductionmentioning

confidence: 99%

Noncovalent and Covalent O–H···O Interactions in PPh₃O Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods

Sen,

Sinha,

Banerjee

et al. 2024

ACS Omega

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PPh3O.hemihydrate polymorphs and 11 assorted PPh3O cocrystals collectively constitute a reliable stock to pursue a systematic analysis aiming to investigate the impacts of some vital issues on the TPPO.H-bond donor aggregates. The issues highlighted herein are (i) effect of varying acidity of H-bond donors on the degeneracy of lone pairs of the H-bond acceptor (PPh3O), (ii) effectiveness of the |V(r)|/G(r) and H(r)/ρ(r) parameters as a covalency metric, (iii) 3c–4e bonding in the covalent PPh3O.nitric acid cocrystal, (iv) salient features of H-bond interaction energy and an interplay of its components, (v) an intrinsic bond strength scale for the PPh3O cocrystals, and (vi) reliable empirical relations between several bond descriptors for a quick estimation of interaction energy. To be specific about point (vi), we have propounded two promising avenues for a fast semiquantitative calculation of interaction energy from an endearing nonenergetic parameter, viz., bond length: dO–H···O → ρBCP (MAPE = 2.36%) → E SAPT0 (MAPE = 9.26%), and dO–H···O → IBSI (MAPE = 1.87%) → E SAPT0 (MAPE = 9.66%). All the aforesaid issues have been explored in detail through the QTAIM, NBO, and IBSI analyses (M06-2X-D3/def2-TZVP level), as well as by the SAPT study at the SAPT0/aug-cc-pVDZ platform. The statistically valid correlation studies can be particularly conducive for practical purposes as a transformative extension of the established facts into postulates for the unknown cocrystals.

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