Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

Shehata, Mohammed N. I.; Soliman, Mahmoud E. S.; Moustafa, Mahmoud; El-Mageed, H. R. Abd; Moussa, Nayra A. M.

doi:10.1039/d1cp02706a

Cited by 13 publications

(16 citation statements)

References 88 publications

(98 reference statements)

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“…In addition to the three well-established types of halogen• • • halogen interactions, the unconventional Z-shaped structure of type IV interactions has recently been wellidentified in the previously addressed chalcogen• • • chalcogen homodimers [45]. In this type, the…”

Section: Introductionmentioning

confidence: 98%

“…In addition to the three well-established types of halogen⋯halogen interactions, the unconventional Z -shaped structure of type IV interactions has recently been well-identified in the previously addressed chalcogen⋯chalcogen homodimers [ 45 ]. In this type, the θ 1 = C = Y⋯Y and θ 2 = Y⋯Y = C angles were set to be equal with a value of 90° in the Y = C = Y⋯Y = C = Y (i.e., Y = O, S, and Se) homodimers.…”

Section: Introductionmentioning

confidence: 99%

“…In this type, the θ 1 = C = Y⋯Y and θ 2 = Y⋯Y = C angles were set to be equal with a value of 90° in the Y = C = Y⋯Y = C = Y (i.e., Y = O, S, and Se) homodimers. Dispersion forces were documented with the most prevalent contributions to the total energy of this type of interactions [ 45 ]. Upon thorough literature review, the type IV halogen⋯halogen interactions have not been systematically elucidated yet.…”

Section: Introductionmentioning

confidence: 99%

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Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

Saeed

Shehata

Ahmed

et al. 2022

IJMS

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In the current study, unexplored type IV halogen⋯halogen interaction was thoroughly elucidated, for the first time, and compared to the well-established types I–III interactions by means of the second-order Møller–Plesset (MP2) method. For this aim, the halobenzene⋯halobenzene homodimers (where halogen = Cl, Br, and I) were designed into four different types, parodying the considered interactions. From the energetic perspective, the preference of scouted homodimers was ascribed to type II interactions (i.e., highest binding energy), whereas the lowest binding energies were discerned in type III interactions. Generally, binding energies of the studied interactions were observed to decline with the decrease in the σ-hole size in the order, C6H5I⋯IC6H5 > C6H5Br⋯BrC6H5 > C6H5Cl⋯ClC6H5 homodimers and the reverse was noticed in the case of type IV interactions. Such peculiar observations were relevant to the ample contributions of negative-belt⋯negative-belt interactions within the C6H5Cl⋯ClC6H5 homodimer. Further, type IV torsional trans → cis interconversion of C6H5X⋯XC6H5 homodimers was investigated to quantify the π⋯π contributions into the total binding energies. Evidently, the energetic features illustrated the amelioration of the considered homodimers (i.e., more negative binding energy) along the prolonged scope of torsional trans → cis interconversion. In turn, these findings outlined the efficiency of the cis configuration over the trans analog. Generally, symmetry-adapted perturbation theory-based energy decomposition analysis (SAPT-EDA) demonstrated the predominance of all the scouted homodimers by the dispersion forces. The obtained results would be beneficial for the omnipresent studies relevant to the applications of halogen bonds in the fields of materials science and crystal engineering.

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

Saeed

Shehata

Ahmed

et al. 2022

IJMS

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“…The interactions involving the covalently bonded halogen atoms represent the most well-known type of like···like interactions. 54 − 60 Parallel to halogen···halogen interactions, the interactions of chalcogens, 61 , 62 tetrels, 63 − 65 and triels 66 within like···like configurations were thoroughly addressed. However, a great deal of interest has been directed toward the investigation of pnicogen bonds; there is a paucity in the literature pertinent to the pnicogen···pnicogen interactions.…”

Section: Introductionmentioning

confidence: 99%

“…More recently, like···like noncovalent interactions have triggered a rich trove of interest because of their genuine roles in material and crystal design. − In that spirit, many studies have recently been established to elucidate the features of like···like noncovalent interactions, in which the intermolecular interaction occurred between two similar atoms within the like···like configuration. The interactions involving the covalently bonded halogen atoms represent the most well-known type of like···like interactions. − Parallel to halogen···halogen interactions, the interactions of chalcogens, , tetrels, − and triels within like···like configurations were thoroughly addressed. However, a great deal of interest has been directed toward the investigation of pnicogen bonds; there is a paucity in the literature pertinent to the pnicogen···pnicogen interactions.…”

Section: Introductionmentioning

confidence: 99%

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

et al. 2022

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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 (PCl 3 ) 2 , for the first time, under field-free conditions and the influence of the external electric field (EEF). The electrostatic potential calculations emphasized the impressive versatility of the examined PCl 3 monomers to participate in σ-hole and lp-hole pnicogen interactions. Crucially, the sizes of σ-hole and lp-hole were enlarged under the influence of the positively directed EEF and decreased in the case of reverse direction. Interestingly, the energetic quantities unveiled more favorability of the σ-hole···lp-hole configuration of the pnicogen···pnicogen homodimers, with significant negative interaction energies, than σ-hole···σ-hole and lp-hole···lp-hole configurations. Quantum theory of atoms in molecules and noncovalent interaction index analyses were adopted to elucidate the nature and origin of the considered interactions, ensuring their closed shell nature and the occurrence of attractive forces within the studied homodimers. Symmetry-adapted perturbation theory-based energy decomposition analysis alluded to the dispersion force as the main physical component beyond the occurrence of the examined interactions. The obtained findings would be considered as a fundamental underpinning for forthcoming studies pertinent to chemistry, materials science, and crystal engineering.

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Halogen⋯Halogen Interactions: Nature, Directionality and Applications

Saha

Veluthaparambath

2023

Chemistry An Asian Journal

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Halogen⋯halogen interaction is a highly debated and important topic in crystal engineering and supramolecular chemistry. There are controversies about the nature and geometry of these interactions. F, Cl, Br and I are the four halogens involved in these interactions. Very often the lighter and the heavier halogens behave differently. The nature of the interactions also depends upon the nature of the atom which is covalently bonded to the halogens. In this review different homo‐halogen⋯halogen, hetero‐halogen⋯halogen, halogen⋯halide interactions, their natures, and preferred geometries have been discussed. Different motifs of halogen⋯halogen interactions, interchangeability of the halogen⋯halogen interactions with other supramolecular synthons and interchangeability between different halogens and other functional groups also have been discussed. Some of the important applications, in which halogen⋯halogen interactions have been successfully employed, are mentioned.

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Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

Abstract: Chalcogen∙∙∙Chalcogen interactions were investigated within four types of like∙∙∙like and unlike Y=C=Y∙∙∙Y=C=Y complexes (where Y = O, S, and Se). A plethora of quantum mechanical calculations, including molecular electrostatic potential...

Cited by 13 publications

References 88 publications

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

Halogen⋯Halogen Interactions: Nature, Directionality and Applications

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