Comparison for σ-hole and π-hole tetrel-bonded complexes involving F2CCFTF3 (TC, Si, and Ge): Substitution, hybridization, and solvation effects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2018.01.003
Abstract: Abstract An ab initio calculation has been performed for the complexes of F2C CFTF3 (T C, Si, and Ge) with three Lewis bases including H2CO, H2O, and NH3. Most complexes are stabilized by tetrel bonds… read more here.
Keywords: bonded complexes; hole; hybridization; hole tetrel ... See more keywords
Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c02887
Abstract: Herein, two unconventional type III halogen···halogen interactions, namely, σ-hole···σ-hole and di-σ-hole interactions, were reported in a series of halogenated complexes. In type III, the A-halogen···halogen angles are typically equal to 180°, and the occurrence of… read more here.
Keywords: hole; halogen; hole hole; iii halogen ... See more keywords
σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00176
Abstract: σ-Hole and lone-pair (lp)-hole interactions within σ-hole···σ-hole, σ-hole···lp-hole, and lp-hole···lp-hole configurations were comparatively investigated on the pnicogen···pnicogen homodimers (PCl3)2, for the first time, under field-free conditions and the influence of the external electric field (EEF).… read more here.
Keywords: hole; pnicogen homodimers; pnicogen pnicogen; field ... See more keywords
Complex electronic interplay of σ-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones
Sign Up to like & getrecommendations! Published in 2017 at "CrystEngComm"
DOI: 10.1039/c7ce00678k
Abstract: In this study, we have performed a detailed analysis of the nature and strength of different intermolecular interactions present in the crystal structures of four biologically active derivatives of 1,3,4-oxadiazol-2(3H)-thiones. The study was primarily focused… read more here.
Keywords: oxadiazol thiones; hole; complex electronic; electronic interplay ... See more keywords
Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
Sign Up to like & getrecommendations! Published in 2018 at "IUCrJ"
DOI: 10.1107/s2052252518011041
Abstract: Experimental and theoretical multipolar charge-density analyses of a unique short Br⋯π interaction in an ebselen derivative have been performed. They establish unequivocally the concomitant existence of the characteristics of σ-hole and π-hole bonding in the… read more here.
Keywords: ebselen derivative; interaction ebselen; hole; experimental theoretical ... See more keywords
Protein A and CaptureSelect FcXP Affinity Resins Possess the Capability of Differentiating Hole-hole Homodimer Isoforms.
Sign Up to like & getrecommendations! Published in 2023 at "Protein and peptide letters"
DOI: 10.2174/0929866530666230516122012
Abstract: BACKGROUND Knobs-into-holes (KiH) technology has been widely used in asymmetric bispecific antibody (bsAb) construction to promote heavy chain heterodimerization. However, despite the great improvement of heterodimer formation by this strategy, homodimers (especially the hole-hole homodimer)… read more here.
Keywords: captureselect fcxp; affinity; hole hole; hole homodimer ... See more keywords
The Face-to-Face σ-Hole⋯σ-Hole Stacking Interactions: Structures, Energies, and Nature
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DOI: 10.3390/cryst11080877
Abstract: The existence of the π⋯π stacking interaction is well-known. Similarly, it is reasonable to assume the existence of the σ-hole⋯σ-hole stacking interaction. In this work, the structures, energies, and nature of the face-to-face σ-hole⋯σ-hole stacking… read more here.
Keywords: stacking interactions; hole; face hole; hole stacking ... See more keywords