Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative<i>ab initio</i>study

Esrafili, Mehdi D.; Mousavian, Parisasadat; Mohammadian-Sabet, Fariba

doi:10.1080/00268976.2018.1492746

Cited by 26 publications

(21 citation statements)

References 71 publications

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“…Interestingly, the effect of increasing the pressure (up to 50 GPa) on the aerogen interactions in XeO 3 was also analyzed, resulting in O-hopping along the noncovalent Xe-O• • • Xe aerogen bonds, resembling H-hopping commonly observed in hydrogen bonds [254]. Moreover, cooperativity effects in aerogen bonding clusters were studied [255] and the interplay with other interactions, as well [256][257][258][259].…”

Section: Other Bondsmentioning

confidence: 99%

Not Only Hydrogen Bonds: Other Noncovalent Interactions

2020

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In this review, we provide a consistent description of noncovalent interactions, covering most groups of the Periodic Table. Different types of bonds are discussed using their trivial names. Moreover, the new name “Spodium bonds” is proposed for group 12 since noncovalent interactions involving this group of elements as electron acceptors have not yet been named. Excluding hydrogen bonds, the following noncovalent interactions will be discussed: alkali, alkaline earth, regium, spodium, triel, tetrel, pnictogen, chalcogen, halogen, and aerogen, which almost covers the Periodic Table entirely. Other interactions, such as orthogonal interactions and π-π stacking, will also be considered. Research and applications of σ-hole and π-hole interactions involving the p-block element is growing exponentially. The important applications include supramolecular chemistry, crystal engineering, catalysis, enzymatic chemistry molecular machines, membrane ion transport, etc. Despite the fact that this review is not intended to be comprehensive, a number of representative works for each type of interaction is provided. The possibility of modeling the dissociation energies of the complexes using different models (HSAB, ECW, Alkorta-Legon) was analyzed. Finally, the extension of Cahn-Ingold-Prelog priority rules to noncovalent is proposed.

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Section: Other Bondsmentioning

confidence: 99%

Not Only Hydrogen Bonds: Other Noncovalent Interactions

2020

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“…Either end of HArF offers the possibility of a noncovalent interaction (HB or XB). Moreover, earlier studies of aerogen bonds [40][41][42][43][44][45] suggest that the central Ar atom can also participate in noncovalent interactions. Despite its simplicity, the AuX molecule (X = F, Cl, Br, I) also offers a number of sites of attack by a partner molecule, both along and above its molecular axis.…”

Section: Introductionmentioning

confidence: 99%

Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds

Wang

Scheiner

2020

Applied Organom Chemis

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The various sorts of complexes in which HArF and AuX (X = F, Cl, Br, I) can engage are probed by MP2/aug‐cc‐pVTZ calculations. The most weakly bound are those containing a halogen bond (XB) of the AuX⋯FArH sort, with binding energies less than 8 kcal/mol. H‐bonded dimers FArH⋯XAu are a little stronger, held together by some 12 kcal/mol. Being the most strongly bound places the F atom of HArF roughly midway between Ar and Au in an F‐shaped structure, bound by some 43–54 kcal/mol. The last sort of product involves atomic rearrangements wherein the H atom migrates from Ar to Au, followed by formation of a covalent Ar–Au bond. The resulting molecular unit is stabilized by 30–40 kcal/mol relative to the original HArF and AuX reactants. The H‐bonded dimers are held together by an unusually large polarization component, surpassing electrostatic attraction, while dispersion predominates for the halogen bonds. Perturbations of the geometries and stretching frequencies offer a ready means of distinguishing the different types of complexes by spectroscopic techniques.

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“…They unveiled that the σ‐hole on the Xe atom can act as a Lewis acid to bind with an electron donor, named as aerogen bond. They also thought that this aerogen bond may be a new supramolecular force in crystal materials, thus some attention was subsequently paid to this bond [20–32] . Very recently, Bauzá and Frontera [20] presented a review for the available theoretical and experimental investigations on the σ‐hole and π‐hole aerogen bonds.…”

Section: Introductionmentioning

confidence: 99%

“…The electron‐withdrawing groups adjoined to the Ng atom can enlarge its σ‐hole or π‐hole, and thus strengthen the aerogen bond. Another interest in the aerogen bond is its cooperativity with other types of interactions such as hydrogen, halogen, chalcogen, and tetrel bonds [26–32] . Such cooperativity can tune the strength of aerogen bond and further change its nature.…”

Section: Introductionmentioning

confidence: 99%