Noncovalent and Covalent O-H···O Interactions in PPh 3 O Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods

PPh O.hemihydrate polymorphs and 11 assorted PPh O 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...

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Published in:ACS omega 2024-05, Vol.9 (20), p.22476-22487
Main Authors: Sen, Suphal, Sinha, Ankita, Banerjee, Suparna, Debnath, Snehasish, Ghosh, Aniruddha, Chakraborty, Jishnunil, Gangopadhyay, Jaydip
Format: Article
Language:English
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Summary:PPh O.hemihydrate polymorphs and 11 assorted PPh O 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 (PPh O), (ii) effectiveness of the | ( )|/ ( ) and ( )/ρ( ) parameters as a covalency metric, (iii) 3c-4e bonding in the covalent PPh O.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 PPh O 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: d → ρ (MAPE = 2.36%) → (MAPE = 9.26%), and d → IBSI (MAPE = 1.87%) → (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.
ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.4c02658