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Keywords = regium bonds

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17 pages, 2768 KiB  
Article
Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study
by Ibon Alkorta, José Elguero, Cristina Trujillo and Goar Sánchez-Sanz
Int. J. Mol. Sci. 2020, 21(21), 8036; https://doi.org/10.3390/ijms21218036 - 28 Oct 2020
Cited by 8 | Viewed by 2582
Abstract
The geometry, energy and electron density properties of the 1:1, 1:2 and 1:3 complexes between cyclic (Py-M)3 (M = Au, Ag and Cu) and halide ions (F, Cl and Br) were studied using Møller Plesset (MP2) computational [...] Read more.
The geometry, energy and electron density properties of the 1:1, 1:2 and 1:3 complexes between cyclic (Py-M)3 (M = Au, Ag and Cu) and halide ions (F, Cl and Br) were studied using Møller Plesset (MP2) computational methods. Three different configurations were explored. In two of them, the anions interact with the metal atoms in planar and apical dispositions, while in the last configuration, the anions interact with the CH(4) group of the pyrazole. The energetic results for the 1:2 and 1:3 complexes are a combination of the specific strength of the interaction plus a repulsive component due to the charge:charge coulombic term. However, stable minima structures with dissociation barriers for the anions indicate that those complexes are stable and (Py-M)3 can hold up to three anions simultaneously. A search in the CSD confirmed the presence of (Pyrazole-Cu)3 systems with two anions interacting in apical disposition. Full article
(This article belongs to the Section Physical Chemistry and Chemical Physics)
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29 pages, 5431 KiB  
Review
Not Only Hydrogen Bonds: Other Noncovalent Interactions
by Ibon Alkorta, José Elguero and Antonio Frontera
Crystals 2020, 10(3), 180; https://doi.org/10.3390/cryst10030180 - 6 Mar 2020
Cited by 382 | Viewed by 15996
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue σ- and π-Hole Interactions)
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16 pages, 2029 KiB  
Article
Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH)
by Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz and José Elguero
Crystals 2020, 10(2), 137; https://doi.org/10.3390/cryst10020137 - 24 Feb 2020
Cited by 17 | Viewed by 4259
Abstract
A theoretical study and Cambridge Structural Database (CSD) search of dinuclear Ag(I) pyrazolates interactions with Lewis bases were carried out and the effect of the substituents and ligands on the structure and on the aromaticity were analyzed. A relationship between the intramolecular Ag–Ag [...] Read more.
A theoretical study and Cambridge Structural Database (CSD) search of dinuclear Ag(I) pyrazolates interactions with Lewis bases were carried out and the effect of the substituents and ligands on the structure and on the aromaticity were analyzed. A relationship between the intramolecular Ag–Ag distance and stability was found in the unsubstituted system, which indicates a destabilization at longer distances compensated by ligands upon complexation. It was also observed that the asymmetrical interaction with phosphines as ligands increases the Ag–Ag distance. This increase is dramatically higher when two simultaneous PH3 ligands are taken into account. The calculated 109Ag chemical shielding shows variation up to 1200 ppm due to the complexation. Calculations showed that six-membered rings possessed non-aromatic character while pyrazole rings do not change their aromatic character significantly upon complexation. Full article
(This article belongs to the Special Issue σ- and π-Hole Interactions)
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11 pages, 1885 KiB  
Article
Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study
by Antonio Bauzá and Antonio Frontera
Inorganics 2018, 6(3), 64; https://doi.org/10.3390/inorganics6030064 - 24 Jun 2018
Cited by 34 | Viewed by 5895
Abstract
In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More precisely, we have used M2 (oxidation [...] Read more.
In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More precisely, we have used M2 (oxidation state = 0) and MCl (oxidation state = +1) molecules where M = Cu, Ag and Au. On the other hand, we have used benzene, trifluorobenzene and hexafluorobenzene as aromatic rings. Furthermore, we have used Bader’s theory of “Atoms in Molecules” as well as NBO (Natural Bonding Orbital) calculations to further investigate and characterize the regium-π and cation-π complexes described herein. We believe our findings may be important when describing and characterizing both interactions in a chemical context, as well as to further explore the nature of the recently uncovered regium-π bond. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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