Heavy periodane

Azpiroz, Jon M.; Moreno, Diego A.; Ramírez-Manzanares, Alonso; Ugalde, Jesus M.; Méndez‐Rojas, Miguel A.; Merino, Gabriel

doi:10.1007/s00894-012-1553-6

Cited by 2 publications

(3 citation statements)

References 32 publications

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“…Taking inspiration from early theoretical studies of periodane and related compounds, [14][15][16][17] we investigated the molecular and electronic structure of the inorganic, triatomic molecule IYPt. Our calculations indicate IYPt in its singlet ground-state is bent (Cs-symmetry) while the triplet state is considerably higher in energy (42.9 kcalmol -1 ).…”

Section: Discussionmentioning

confidence: 99%

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IYPt is a highly polar, nonlinear triatomic molecule

Pichierri

2020

Chemical Physics Letters

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________________________________________________________________________________Abstract. An explorative quantum chemical study of the triatomic molecule IYPt, its isomers, group 17 congeners, and dimer is carried out. The results indicate that IYPt is a ground-state singlet with a bent geometry and a large electric dipole moment of magnitude 4.8 D. The IPtY isomer also is bent but 33.5 kcalmol -1 higher in energy whereas the isomer with the central iodine atom is not stable a molecule.Furthermore, the calculations indicate that only the dimer of IYPt, made of a (PtY)2 rhombus with the iodine atoms bonded to Y, is characterized by positive vibrational frequencies.

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Section: Discussionmentioning

confidence: 99%

“…His study has stimulated further theoretical investigations on periodane, 15 periodane-neon, 16 and the period 3 congener NaMgAlSiPSCl (heavy periodane). 17 Inspired by these studies, we wondered whether the triatomic molecule IYPt could be a stable species on its potential energy surface (PES).…”

Section: Introductionmentioning

confidence: 99%

IYPt is a highly polar, nonlinear triatomic molecule

Pichierri

2020

Chemical Physics Letters

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“…Despite their relatively small sizes, the current series of clusters are binary, ternary, and quaternary systems, which pose further complexity and challenge beyond imagination for manual structural searches. While novel molecules such as pentatomic BCONS, 19 periodane LiBeBCNOF, 20 and heavier periodane NaMgAlSiPSCl 21 were studied previously, these have remained pure computational fantasy. In the current work, we demonstrate that binary, ternary, and quaternary clusters can be definitively characterized using the powerful combination of experimental PES, unbiased computational structural searches, and DFT and MO theory calculations.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron spectroscopy of lithium and gold alloyed boron oxide clusters: charge transfer complexes, covalent gold, hyperhalogen, and dual three-center four-electron hyperbonds

Tian

Kong

et al. 2014

Phys. Chem. Chem. Phys.

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We report on the structural and electronic properties and chemical bonding in a series of lithium and gold alloyed boron oxide clusters: B2O3(-), LiB2O3(-), AuB2O3(-), and LiAuB2O3(-). The clusters have been produced by laser vaporization and characterized using photoelectron spectroscopy, in combination with the Coalescence Kick and Basin Hopping global-minimum searches and density-functional theory and molecular orbital theory calculations. Electron affinities of B2O3, LiB2O3, AuB2O3, and LiAuB2O3 neutral clusters are measured to be 1.45 ± 0.08, 4.25 ± 0.08, 6.05 ± 0.08, and 2.40 ± 0.08 eV, respectively. The experimental and computational data allow the cluster structures to be established for the anions as well as their neutrals. While B2O3(-) (C2v) is bent, the three alloy clusters, LiB2O3(-) (C∞v), AuB2O3(-) (Cs), and LiAuB2O3(-) (C∞v), adopt linear or quasi-linear geometries with a metal center inserted between BO and OBO subunits, featuring charge transfer complexes, covalent gold, hyperhalogen, and dual three-center four-electron (3c-4e) π hyperbonds. The current results suggest the possibility of altering and fine-tuning the properties of boron oxides via alloying, which may lead to markedly different electronic structures and chemical reactivities. The LiB2O3 cluster belongs to the class of oxidizing agents called superhalogens, whereas AuB2O3 is a hyperhalogen species. Dual 3c-4e π hyperbonds represent a critical bonding element in boron oxides and are considered to be the root of delocalized bonding and aromaticity therein.

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Heavy periodane

Cited by 2 publications

References 32 publications

IYPt is a highly polar, nonlinear triatomic molecule

IYPt is a highly polar, nonlinear triatomic molecule

Photoelectron spectroscopy of lithium and gold alloyed boron oxide clusters: charge transfer complexes, covalent gold, hyperhalogen, and dual three-center four-electron hyperbonds

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