Concept

Polyhedral skeletal electron pair theory

Related publications (16)

Comment on “Can Charge Transfer Across C─H···O Hydrogen Bonds Stabilize Oil Droplets in Water?”

Kinetically stable oil nanodroplets in water display an electrophoretic mobility linked to a negative surface charge. The source of this charge is proposed to arise from the adsorption of hydroxide ions or through charge transfer (CT), that is displacement of electronic charge across improper C─H···O hydrogen bonds. Zhao et al. [R. Q. Zhao, H. Y. Shen, R. A. Lacour, J. P. Heindel, M. Head‐ Gordon, and T. Head‐Gordon, Angewandte Chemie‐ International Edition 64 (2025): e202508145, https://doi.org/10.1002/ang

Wiley2026

Resolving the body-order paradox of machine learning interatomic potentials

In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neighbor density correlation descriptors and is implicit when the model captures the correlations through the non-linear functions of low body-order terms. In both cases, the “effective body-orderedness” of MLIPs remains largely unexplained: how do the models decompose the total energy into body-ordered contribution

AIP Publishing2026

Search for the largest two-dimensional aggregates of boron: An ab initio study

We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems w ...

2011

Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n-1)d, ns, and np Orbitals in Metal-Ligand Interactions

The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the interactions of ligand orbitals with metal ns, np, and (n-1)d orbitals have been investigated. The anal. shows that the metal-ligand bonds in the organometallics and phosphorus complexes fit to a unified scheme, whereas traditional concepts such as the isolobal

2004

Optical nanospectroscopy applications in material science

Giorgio Margaritondo

The advent of scanning near-field optical microscopy (SNOM) has augmented at a microscopic level the usefulness of optical spectroscopy in the region between 300 nm and 10 mum. Two-dimensional imaging of chemical constituents makes this a very attractive and powerful new approach. In this paper we show SNOM results obtained in several geometrical configurations on boron clusters in silicon, Li clusters embedded in a LiF sample and BN growth on silicon. We also show some results on the wavelength dependence

2004

Solid-state and solution properties of the lanthanide complexes of a new nonadentate tripodal ligand derived from 1,4,7-triazacyclononane

The synthesis of the potentially nonadentate ligand 1,4,7-tris[(6-carboxypyridin-2-yl)methyl]-1,4,7-triazacyclononane (H3tpatcn), a new derivative of 1,4,7-triazacyclononane N-functionalised with three pyridinecarboxylate arms, is described. The complexes of four lanthanide ions (Nd, Eu, Gd, Lu) of this ligand have been prepared and structurally characterised. These complexes, which have high water solubility, show highly rigid C3 symmetric solution structures. All the complexes present mononuclear nine-coo

2003

The reaction of alkenes with triangulo-clusters [Pt3(m-CO)3(PR3)3]

Gabor Laurenczy, Raymond Roulet

The reactions of the cluster complexes [Pt-3(mu -Co)(3)L-3], where L = PPh3 1a, PPh(2)Bz 1b and PCy3 1c, with activated mono-olefins have been studied under preparative and equilibrium conditions. At low temperature the olefins react quantitatively giving the adducts [Pt-3(mu -CO)(3) L-3(olefin)] (olefin = trans-di-cyanoethene, DCE 2a-2c, maleic anhydride, MA 3a -3c). The stereo-chemistry of these unstable clusters has been deduced from low temperature P-31. C-13. Pt-195-NMR and I.R. spectra. At higher temp

2001

The reaction of alkynes with triangulo-clusters [Pt3(m-CO)3(PR3)3]

Gabor Laurenczy, Raymond Roulet

The reaction of the cluster complexes [Pt-3(mu -CO)(3)(PR3)(3)] (PR3 = PPh3 1, PPh(2)Bz 2, PCy3 3 and P(i)pr(3) 4) with dialkyl acetylenedicarboxylate, R'O2CC drop CCO2R' (R= CH3 or Bu-t) have been examined under various conditions. At low temperature the alkyne reacts quantitatively giving the unstable adducts [Pt-3(CO)(3)(PR3)(3)(mu (3)-alkyne)]. The stereochemistry of the intermediate [Pt-3(CO)(3)(PPh3)(3)(mu (3)-(BuO2CC)-Bu-t drop (CCO2Bu)-Bu-t)] 5has been deduced from low temperature Pt-195-{H-1}, P-31

2001

Polymeric aqua(glutarato)(hydrogen glutarato)lanthanum(III) monohydrate

Gervais Chapuis

The structure of the title compound, [La(C5H6O4)(C5H7O4)(H2O)] . H2O, consists of dense layers formed by chains of one-edge-sharing LaO9 (H2O) polyhedra, linked together by the glutarate ligand. The three-dimensional polymeric structure, built up through connection of these layers by the hydrogen glutarate ligand, exhibits cavities accommodating a guest water molecule. The lanthanum ion is tenfold coordinated by four glutarates, acting as bridging-chelating carboxylate groups, by three hydrogen glutarates,

2000

Recent advances in the understanding of the syntheses, structures, bonding and energetics of the homopolyatomic cations of Groups 16 and 17

A review, with over 209 refs., is given on the prepn. and structures of all known salts of the known homopolyat. cations of the chalcogens and halogens. The structures of these cations, many of which are nonclassical and cluster-like, arise from pos. charge delocalization, i.e. the redn. of Coulomb repulsion by dilg. the unfavorable localized charges over all the atoms in the ion. The charge delocalization leads to a combination of intra- (and inter-) cationic p*-p*, npp-npp, weak np2-np2 (n >= 3) and np2 n

2000

Bonding, Structure, and Energetics of Gaseous E82+ and of Solid E8(AsF6)2 (E = S, Se)

The attempt to prep. hitherto unknown homopolyat. cations of sulfur by the reaction of elemental sulfur with blue S8(AsF6)2 in liq. SO2/SO2ClF, led to red (in transmitted light) crystals identified crystallog. as S8(AsF6)2. The X-ray structure of this salt was redetd. with improved resoln. and cor. for librational motion: monoclinic, space group P21/c (No. 14), Z = 8, a = 14.986(2) .ANG., b = 13.396(2) .ANG., c = 16.351(2) .ANG., b = 108.12(1) Deg. The gas phase structures of E82+ and neutral E8 (E = S, Se)

2000

Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation

Maximo Pedro Victoria, Robin Schäublin

The visibility of conventional transmission electron microscopy (CTEM) images of small crystalline defects generated by molecular dynamics (MD) simulation is investigated. Faulted interstitial dislocation loops in Al smaller than 2 nm in diameter and stacking fault tetrahedra (SFT) in Cu smaller than 4 nm in side are assessed. A recent approach allowing to simulate the CTEM images of computer generated samples described by their atomic positions is applied to obtain bright field and weak beam images. For th

2000

Crystal structure and crystal-chemical features of a new Ti-rich member of the eudialyte family

Gervais Chapuis

The trigonal structure of a new member of the eudialyte group was established from X-ray single-crystal diffraction, lambda(MoKalpha) = 0.71073 Angstrom; space group R3m; a = 14.153(9) Angstrom, c = 60.72(5) Angstrom, V = 10546.1 Angstrom(3); M = 3050; D-x = 2.88g/cm(3); Z = 3; mu = 28 cm(-1); R(hkl) = 0.068 for 3402 reflections. Due to the ordered replacement of Zr with Ti, the new mineral is characterized by a doubling of c and an alternation along [001] of two microdomains, containing (Zr, Ti) or (Ti, Zr

1999

Hard and soft landing of mass selected Ag clusters on Pt(111)

Klaus Kern, Harald Brune, Christian Felix, Wolfgang Harbich

Mass selected Ag/sub n/ clusters (n=1,7,19) from a secondary ion source have been deposited onto a Pt(111) substrate at low temperature. The surface and resulting cluster morphology have subsequently been characterized within the same UHV chamber by variable temperature STM as a function of cluster size, kinetic impact energy, and substrate temperature. The kinetic energy per cluster atom was found to be the decisive parameter for a controlled deposition. Noble gas buffer layers ( approximately=10 ML Ar), w

1997

Anionic clusters in dusty hydrocarbon and silane plasmas

Christoph Hollenstein, Alan Howling, Jean-Luc Dorier, Laurent Fabien Hubert Sansonnens

Measurements of anions and cations are reported for hydrocarbon and silane radio frequency capacitive glow discharges. Series of anions were observed by quadrupole mass spectrometry using power-modulated plasmas, and their structures are interpreted from the form of the mass spectra. Various experiments in silane plasmas show that anion confinement results in particles and conversely, anion detrapping can inhibit particle formation. In contrast, the polymerized neutral flux magnitudes, mass spectra and dyna

1996

Some considerations on "isoarithmic" and isoelectronic clusters

We briefly summarize with 14 refs. trends in the structural and electronic properties of small clusters of Na, Mg and Si. In particular, the validity of the spherical jellium picture is discussed and the applicability of the concepts used to classify magic and non-magic no. clusters in alkali metals is examd. for other systems. [on SciFinder (R)]

Springer1992

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Related publications (16)

Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n-1)d, ns, and np Orbitals in Metal-Ligand Interactions

2004

Optical nanospectroscopy applications in material science

Giorgio Margaritondo

2004

Solid-state and solution properties of the lanthanide complexes of a new nonadentate tripodal ligand derived from 1,4,7-triazacyclononane

2003

Recent advances in the understanding of the syntheses, structures, bonding and energetics of the homopolyatomic cations of Groups 16 and 17

2000

Bonding, Structure, and Energetics of Gaseous E82+ and of Solid E8(AsF6)2 (E = S, Se)

2000

Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation

Maximo Pedro Victoria, Robin Schäublin

2000