VSEPR theory

Summary

Valence shell electron pair repulsion (VSEPR) theory (ˈvɛspər,_vəˈsɛpər , ), is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. It is also named the Gillespie-Nyholm theory after its two main developers, Ronald Gillespie and Ronald Nyholm. The premise of VSEPR is that the valence electron pairs surrounding an atom tend to repel each other. The greater the repulsion, the higher in energy (less stable) the molecule is. Therefore, the VSEPR-predicted molecular geometry of a molecule is the one that has as little of this repulsion as possible. Gillespie has emphasized that the electron-electron repulsion due to the Pauli exclusion principle is more important in determining molecular geometry than the electrostatic repulsion. The insights of VSEPR theory are derived from topological analysis of the electron density of molecules. Such quantum chemical topology (QCT) method

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Speciation of aqueous tellurium(IV) in hydrothermal solutions and vapors, and the role of oxidized tellurium species in Te transport and gold deposition

Pascal Grundler, Lothar Helm, Yuan Tian

Despite the close association between tellurium (Te) and gold (Au) in many epithermal, orogenic, and intrusion-related hydrothermal ore deposits, the hydrothermal chemistry of Te remains poorly understood. We studied the protonation/ deprotonation and structure of tellurous acid ((H2TeO3)-O-IV) species in aqueous solutions and in water vapor as a function of pH from room-temperature to 505 degrees C using a number of methods: TeO2(s) solubility in solution and steam, potentiometry, NMR spectroscopy, and in situ XAS spectroscopy. The solubility of TeO2(s) increases by up to a factor 80 between ambient temperature and 200 degrees C. As the temperature increases, the pH range over which the neutral species H2TeO3(aq) dominates to the detriment of the ionic species H3TeO3+, HTeO3-and TeO32-expands. The structure of these species is a trigonal pyramid with the Te atom at its apex, indicating a stereochemically active electron pair. The Te-O bond lengths increase with increasing protonation (i.e., decreasing pH). Although hydrated tellurite species such as TeO2(H2O)(g) and TeO2(H2O)(2)(g) exist in significant concentrations in vapors equilibrated with TeO2(s), these species are unlikely to play a significant role in natural systems, because of the high solubility of Te(IV) in the liquid phase under these conditions. Solubility calculations conducted with the new and existing properties confirm the importance of reduced species for the vapor transport of Te, with a partitioning coefficient (Kd = Te concentration in vapor/Te concentration in liquid) up to >10(5) in favor of the vapor, and ppm concentrations of Te in reduced vapors at 300 degrees C. Thermodynamic calculations show that slightly basic, mildly reduced fluids that can transport Au efficiently as Au(HS)(2)(-) can also carry significant Te (e.g., similar to 100 ppb at 300 degrees C). The calculations also suggest that under magmatic hydrothermal conditions, large amounts of Te can be transported as Te(IV) complexes in oxidized fluids (coexisting with SO2(g)). Reduction of Te(IV) caused by processes such as fluid-rock interaction or fluid mixing will lead to a dramatic decrease in the solubilities of both Te and Au, and to the precipitation of telluride minerals. (C) 2013 Elsevier Ltd. All rights reserved.

Elsevier2013

Antiferromagnetic order induced by an applied magnetic field in a high-temperature superconductor

Henrik Moodysson Rønnow

One view of the high-transition-temperature (high-T-c) copper oxide superconductors is that they are conventional superconductors where the pairing occurs between weakly interacting quasi-particles (corresponding to the electrons in ordinary metals), although the theory has to be pushed to its limit(1). An alternative view is that the electrons organize into collective textures (for example, charge and spin stripes) which cannot be 'mapped' onto the electrons in ordinary metals. Understanding the properties of the material would then need quantum field theories of objects such as textures and strings, rather than point-like electrons(2-6). In an external magnetic field, magnetic flux penetrates type II superconductors via vortices, each carrying one flux quantum(7). The vortices form lattices of resistive material embedded in the non-resistive superconductor, and can reveal the nature of the ground state-for example, a conventional metal or an ordered, striped phase-which would have appeared had superconductivity not intervened, and which provides the best starting point for a pairing theory. Here we report that for one high-T-c superconductor, the applied field that imposes the vortex lattice also induces 'striped' antiferromagnetic order. Ordinary quasiparticle models can account for neither the strength of the order nor the nearly field-independent antiferromagnetic transition temperature observed in our measurements.

2002

A review and discussion, with 42 refs. Base pairing in p-RNA (b-D-ribopyranosyl-(4'->2')-oligonucleotides) is not only stronger than in DNA and RNA, but also more selective in the sense that it is strictly confined to the Watson-Crick mode. Homopurine sequences (tested up to decamers) exist as single strands under conditions where they undergo reverse-Hoogsteen self-pairing in homo-DNA or Hoogsteen self-pairing in DNA. This exceptional pairing selectivity is rationalized as hinging on 2 structural features of p-RNA: the large inclination between backbone axis and base-pair axes in p-RNA duplexes, and the higher rigidity of the p-RNA backbone compared with RNA, DNA, and homo-DNA. The most important consequence of the pairing selectivity refers to the potential of p-RNA to replicate. Replicative copying of sequence information by nonenzymic template-controlled ligation is not hampered by self-pairing of guanine-rich templates, as it is known to be the case in the RNA series. Two replicative cycles are demonstrated in which G-rich p-RNA-octamer templates induce sequence-selective ligation of tetramer-2'-phosphate derivs. to complementary C-rich octamer sequences, and in which the latter, with comparable efficiency, induce corresponding ligation reactions back to the original G-rich octamers. Ligation is most satisfactorily achieved after pre-activation of the 2'-phosphate groups as 2',3'-cyclophosphate derivs.; in this version, the process does not proceed as oligocondensation, but as a genuine oligomerization. This is of considerable promise for the search for potentially natural conditions under which homochiral p-RNA strands might self-assemble and self-replicate. [on SciFinder (R)]

1995

Speciation of aqueous tellurium(IV) in hydrothermal solutions and vapors, and the role of oxidized tellurium species in Te transport and gold deposition

Pascal Grundler, Lothar Helm, Yuan Tian

Elsevier2013