R•-hole interactions of group IV-VII radical-containing molecules: A comparative study

For the first time, the potentiality of the sp2-hybridized group IV-VII radical (R•)-containing molecules to participate in R•-hole interactions was comparatively assessed using •SiF3,•POF2, •SO2F, and •ClO3 models in the trigonal pyramidal geometry. In that spirit, a plethora of quantum mechanical...

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Veröffentlicht in:Journal of molecular graphics & modelling 2022-03, Vol.111, p.108097-108097, Article 108097
Hauptverfasser: Ibrahim, Mahmoud A.A., Mohamed, Yasmeen A.M., Abd Elhafez, Heba S.M., Shehata, Mohammed N.I., Soliman, Mahmoud E.S., Ahmed, Muhammad Naeem, Abd El-Mageed, H.R., Moussa, Nayra A.M.
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Sprache:eng
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Zusammenfassung:For the first time, the potentiality of the sp2-hybridized group IV-VII radical (R•)-containing molecules to participate in R•-hole interactions was comparatively assessed using •SiF3,•POF2, •SO2F, and •ClO3 models in the trigonal pyramidal geometry. In that spirit, a plethora of quantum mechanical calculations was performed at the MP2/aug-cc-pVTZ level of theory. According to the results, all the investigated R•-containing molecules exhibited potent versatility to engage in R•-hole … Lewis base interactions with significant negative binding energies for the NCH-based complexes. The strength of R•-hole interactions was perceived to obey the •ClO3 … > •SO2F … > •POF2 … > •SiF3 … Lewis base order, outlining an inverse correlation between the binding energy and the atomic size of the R•-hole donor. Benchmarking of the binding energy at the CCSD/CBS(T) computational level was executed for all the explored interactions and addressed an obvious similarity between the MP2 and CCSD energetic findings. QTAIM analysis critically unveiled the closed-shell nature of the explored R•-hole interactions. SAPT-EDA proclaimed the reciprocal contributions of electrostatic and dispersion forces to the total binding energy. These observations demonstrate in better detail the nature of R•-hole interactions, leading to a convincing amelioration for versatile fields relevant to materials science and drug design. [Display omitted] •The ability of group IV-VII elements to participate in R.•-hole interactions was proved.•R.•-hole interaction strength was inversely correlated with the atomic size of R•-hole donor.•QTAIM analysis unveiled the closed-shell nature of the explored R.•-hole interactions.•SAPT-EDA proclaimed the contributions of electrostatic and dispersion forces.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2021.108097