Unconventional Radical and Radical-Hole Site-Based Interactions in Halogen-Bearing Dimers and Trimers: A Comparative Study.

Radical (R) and R-hole site-based interactions are comparatively studied, for the first time, using methods. In this regard, R-bearing molecules XO (where X = Cl, Br, and I) were subjected to direct interaction with NH within dimeric and trimeric forms in the form of NH···XO/XO···NH and NH···XO···NH complexes, respectively. As confirmed by electrostatic potential analysis, the studied R-bearing molecules XO had the outstanding potentiality to interact as Lewis acid centers via two positive sites dubbed as R and R-hole sites.

Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study.

Structural aspects of molnupiravir complexed with the RNA of the SARS-CoV-2 virus have been recently resolved inside the RNA-dependent RNA polymerase (RdRp), demonstrating the interactions of molnupiravir with purine nucleosides. However, the preference of molnupiravir to interact with one purine nucleoside over another has not been clearly investigated. Herein, the complexation of molnupiravir in its active form with guanosine and adenosine was compared, using sundry density functional theory calculations.

Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study.

The effects of Lewis basicity and acidity on σ-hole interactions were investigated using two sets of carbon-containing complexes. In Set I, the effect of Lewis basicity was studied by substituting the X/X atom(s) of the NC-CH-X and NCX Lewis bases (LB) with F, Cl, Br, or I. In Set II, the W-C-F and F-C-X (where X and W = F, Cl, Br, and I) molecules were utilized as Lewis acid (LA) centers.

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

For the first time, the potentiality of the sp-hybridized group IV-VII radical (R)-containing molecules to participate in R-hole interactions was comparatively assessed using SiFPOF, SOF, and ClO 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.