Hydrogen bonding to xenon: A comparison with neon, argon and krypton complexes

Gąszowski, Dawid; Ilczyszyn, Marek

doi:10.1016/j.cplett.2012.11.083

Cited by 14 publications

(22 citation statements)

References 25 publications

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“…Kr-H2O was previously studied in the gas phase in the microwave (MW) range [5] and in matrix [6]. Gas-phase collision-type experiments supported by theoretical calculations were also published [7,8], as well as pure ab initio investigations [9][10][11][12][13][14]. According to the theoretical literature, the Kr atom is oriented quite on line with one of the water O-H bonds, thus in the water plane [8,11].…”

Section: Introductionmentioning

confidence: 99%

Analysis of a remarkable perpendicular band in Kr H2O with origin close to the ν1+ν3 R(0) line in H2O

Vanfleteren

Földes

Auwera

et al. 2015

Chemical Physics Letters

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Section: Introductionmentioning

confidence: 99%

Analysis of a remarkable perpendicular band in Kr H2O with origin close to the ν1+ν3 R(0) line in H2O

Vanfleteren

Földes

Auwera

et al. 2015

Chemical Physics Letters

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“…They are characterized on the basis of the charge density. This work is a continuation of our recent studies on the AH···Rg contacts . One should note that this kind of interactions—between atoms of noble gases and acids—are studied for many years, both theoretically and experimentally …”

Section: Introductionmentioning

confidence: 70%

“…Geometric structure and energy formation of all complexes under consideration have been published in our previous article . Wavefunctions necessary to carry the QT AIM analysis have been obtained at MP4(SDQ)/def2‐TZVPPD level of theory .…”

Section: Methodsmentioning

confidence: 99%

“…Our considerations and analysis are based on following parameters of the AH acids, Rg bases (noble gas atoms), and their AH···Rg contacts (complexes): ΔPA = PA(AH) − PA(Rg), assumed proton affinity difference treated as the measure of the acid–base character of considered AH···Rg contacts (the acid–base interaction becomes stronger as ΔPA decreases)—Ref. , Tables and . Σ η = η (Rg) + η (A − ), assumed chemical hardness of both complex components treated as the alternative indicator of the AH···Rg bonding strength—Table , Ref. . χ A , assumed electronegativity of the A atom directly bonded to the acidic H atom: χ F = 4.194; χ Cl = 2.869; χ Br = 2.685; χ C = 2.544; χ N = 3.066; χ o = 3.610 (Allen scale) …”

Section: Methodsmentioning

confidence: 99%

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Nature of Brønsted acid–noble atom contacts: A reevaluation of hydrogen bonding criteria

Gąszowski

Ilczyszyn

2014

Int J of Quantum Chemistry

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Xenon atoms interact weakly and reversibly with different molecular systems and human body. In this report, we consider their participation in hydrogen bonding in relation to analogous interactions of Ne, Ar, and Kr. Acid-noble atom dimers, AAHÁÁÁRg, are examined by the quantum theory of atoms in molecules and the results are discussed using several independent parameters. Different factors of this complexation are recognized: (i) the AH acidity and the Rg basicity, (ii) the AH structure, (iii) the electronegativities of atoms A and Rg, and (iv) the charge transfer from Rg to the complex critical point and to the acidic H atom. AAHÁÁÁNe contacts are qualitatively different from the remaining complexes. Koch and Popelier's criteria of hydrogen bonding, developed for classic complexes, are usually fulfilled for these very weak systems with one main exception: the charge on the acidic H increases upon the complexation to bigger Rg atoms.

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“…21 Following pioneering applications reported so far, 22-25 the AIM theory is extensively employed to analyze the bonding situation of noble-gas compounds. [26][27][28][29][30][31] In general, within the AIM theory, one explores the topology ρ(r) is relatively large and ∇ 2 ρ(r) < 0, while for typical non-covalent (closed-shell) interactions such as ionic bonds, hydrogen bonds, and van der Waals contacts, at the BCP ρ(r) is relatively small, and ∇ 2 ρ(r) > 0. 21 These criteria, however, must often contend with conflicting indications from independent evidence, and further analysis is required.…”

Section: Introductionmentioning

confidence: 99%

Bonding Motifs of Noble-Gas Compounds As Described by the Local Electron Energy Density

2015

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The bonding situation of some exemplary noble-gas (Ng) compounds, including HNg(+), HNgF, FNgO(-), Ng-HF, and NgBeO (Ng = He-Xe) was assayed by examining their local electron energy density H(r). In general, this function partitions the space of atomic species (neutral and ionic) into inner regions of negative values and outer regions of positive values. In the formation of chemical bonds, these atomic regions combine so to form a molecular H(r), Hmol(r), whose plotted form naturally shows the "covalent" and "noncovalent" regions of the molecular species and allows also the recognition of different types of noncovalent interactions such van der Waals, hydrogen, and ionic or partially ionic bonds. The qualitative assignment of the various bonding motifs is corroborated by the topological analysis of Hmol(r), which typically includes several critical points of rank 3 and variable signature. These points are, in particular, characterized here in terms of their bond degree (BD). From a previous definition (Espinosa J. Chem. Phys. 2002, 117, 5529-5542), this quantity is taken as the ratio between the energy density calculated at the critical point of H(r), H(rc), and the corresponding electron density ρ(rc): BD = -H(rc)/ρ(rc). Thus, the BD is positive for covalent interactions (H(rc) < 0) and negative for noncovalent interactions (H(rc) > 0). For structurally related species, the BD result, in general, positively correlated with the binding energies and is, therefore, a semiquantitative index of stability. The present study suggests the general validity of the Hmol(r) to effectively assay the bonding motifs of noble-gas compounds.

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Hydrogen bonding to xenon: A comparison with neon, argon and krypton complexes

Cited by 14 publications

References 25 publications

Analysis of a remarkable perpendicular band in Kr H2O with origin close to the ν1+ν3 R(0) line in H2O

Analysis of a remarkable perpendicular band in Kr H2O with origin close to the ν1+ν3 R(0) line in H2O

Nature of Brønsted acid–noble atom contacts: A reevaluation of hydrogen bonding criteria

Bonding Motifs of Noble-Gas Compounds As Described by the Local Electron Energy Density

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