Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O<sub>3</sub>Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes

Esrafili, Mehdi D.; Asadollahi, Soheila

doi:10.1080/00268976.2016.1190470

Cited by 22 publications

(9 citation statements)

References 65 publications

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“…Esrafili et al [ 109 ] have also investigated the geometric and energetic features of ternary complexes O 3 Xe⋯NCX⋯NCY (X = Cl, Br, I and Y = H, F, OH) using high-level ab initio calculations, see Figure 9 (top, right) for a representation of the O 3 Xe⋯NCBr⋯NCH assembly. Both intermolecular interactions present in these complexes, NgB and HaB, shorten in the trimer compared to the isolated dimers, thus suggesting a mutual reinforcement.…”

Section: Resultsmentioning

confidence: 99%

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Frontera

2020

Molecules

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Noble gas (or aerogen) bond (NgB) can be outlined as the attractive interaction between an electron-rich atom or group of atoms and any element of Group-18 acting as an electron acceptor. The IUPAC already recommended systematic nomenclature for the interactions of groups 17 and 16 (halogen and chalcogen bonds, respectively). Investigations dealing with noncovalent interactions involving main group elements (acting as Lewis acids) have rapidly grown in recent years. They are becoming acting players in essential fields such as crystal engineering, supramolecular chemistry, and catalysis. For obvious reasons, the works devoted to the study of noncovalent Ng-bonding interactions are significantly less abundant than halogen, chalcogen, pnictogen, and tetrel bonding. Nevertheless, in this short review, relevant theoretical and experimental investigations on noncovalent interactions involving Xenon are emphasized. Several theoretical works have described the physical nature of NgB and their interplay with other noncovalent interactions, which are discussed herein. Moreover, exploring the Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD), it is demonstrated that NgB interactions are crucial in governing the X-ray packing of xenon derivatives. Concretely, special attention is given to xenon fluorides and xenon oxides, since they exhibit a strong tendency to establish NgBs.

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Section: Resultsmentioning

confidence: 99%

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Frontera

2020

Molecules

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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%

Synergistic and Diminutive Effects between Regium and Aerogen Bonds

Wang

2020

ChemPhysChem

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“…Ne < Ar < Kr < Xe 43,47 . In addition, the strength of aerogen bonding can be increased by so-called cooperative effects [48][49][50] with other types of intermolecular interactions, which can be evidenced by changes in the corresponding geometric and energetic parameters. It is worth mentioning that compared to other σ-hole interactions, the potential applications of aerogen bonding in the supramolecular chemistry and molecular recognition are very limited, most likely due to the low reactivity of the aerogen atoms.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, a complicated combination of these interactions is frequently identified as the driving force of many biological and chemical processes. So far, many studies have reported the cooperativity in systems where one of the interactions corresponds to the σ-hole bond [48][49][50] . For example, the cooperative enhancement between the hydrogen bonding and halogen bonding interactions has been studied by Li and co-workers 56 .…”

Section: Introductionmentioning

confidence: 99%

Cooperativity between the hydrogen bonding andσ-hole interaction in linear NCX···(NCH)_n_=2–5and O₃Z···(NCH)_n_=2–5complexes (X = Cl, Br; Z = Ar, Kr): a comparative study

Esrafili

Kiani

2017

Can. J. Chem.

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Quantum chemical calculations are performed to investigate the cooperativity of hydrogen bonding with halogen or aerogen bonding interactions in linear NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters, where X = Cl, Br and Z = Ar, Kr. To understand the cooperativity mechanism in these systems, the corresponding binary NCX···NCH and O3Z···NCH complexes are also considered. The binding distances, interaction energies, and bonding properties of the NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters are analyzed in detail. It is found that the cooperative effects in the hydrogen bonding tend to strengthen X···N and Z···N interactions. For both NCX···(NCH)n and O3Z···(NCH)n clusters, a small bond shrinkage is observed from n = 4 to n = 5, which suggests that the cooperativity effects are almost saturated in the larger clusters (n > 5). As the size of the X or Z atom is increased, the magnitude of the cooperative energy in these systems is also increased, which is mainly ascribed to changes in electrostatic potentials and orbital interactions. Our results indicate that the cooperative effects lead to a substantial change in the 14N nuclear quadrupole coupling constants of the NCH molecule.

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Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O₃Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes

Cited by 22 publications

References 65 publications

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Synergistic and Diminutive Effects between Regium and Aerogen Bonds

Cooperativity between the hydrogen bonding andσ-hole interaction in linear NCX···(NCH)_n_=2–5and O₃Z···(NCH)_n_=2–5complexes (X = Cl, Br; Z = Ar, Kr): a comparative study

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Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O3Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes

Cited by 22 publications

References 65 publications

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

Synergistic and Diminutive Effects between Regium and Aerogen Bonds

Cooperativity between the hydrogen bonding andσ-hole interaction in linear NCX···(NCH)n=2–5and O3Z···(NCH)n=2–5complexes (X = Cl, Br; Z = Ar, Kr): a comparative study

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Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O₃Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes

Cooperativity between the hydrogen bonding andσ-hole interaction in linear NCX···(NCH)_n_=2–5and O₃Z···(NCH)_n_=2–5complexes (X = Cl, Br; Z = Ar, Kr): a comparative study