Louis J. Farrugia

Bio: Louis J. Farrugia is an academic researcher from University of Glasgow. The author has contributed to research in topics: Crystal structure & Charge density. The author has an hindex of 34, co-authored 243 publications receiving 49150 citations. Previous affiliations of Louis J. Farrugia include University of British Columbia & University of Jyväskylä.

On the interpretation of the source function.

Abstract: The chemical information present in the source function (SF) is analyzed in several case studies by decomposition into the relative contributions from the core and valence densities. Both experimental and quantum derived densities are examined, and for the latter case, the decomposition of the SF into contributions from the individual Kohn−Sham molecular orbitals is also investigated. For pairs of atoms A and B, the orbital decomposition of the SF at the A−B bond critical point SF(A−B)bcp is compared with that for the delocalization index δ(ΩA,ΩB). For second and third period atoms, the valence density generally provides the determining contribution to the total SF, but for heavier elements such as transition metals, the core density plays an increasingly important role. Moreover, when the reference point is close to the nodal plane of an orbital, this orbital makes a low to negligible contribution to the SF, which has clear implications for the interpretation of π-interactions. This leads us to recommend...

Cationic, arylbismuth(III) complexes of the form [BiR2L2]+ and [BiRL4]2+ where L is a neutral two-electron donor ligand

Abstract: Synthetic and structural studies have been made for a range of cationic, ten-electron, four-co-ordinate, diarylbis(ligand)bismuth(III) complexes. Reactions between BiPh2Br, AgBF4 and 2 equivalents of a two-electron donor ligand L afforded the ionic complexes [BiPh2L2][BF4][L = OPPh3 or pyridine (py)]. The first was characterised by X-ray crystallography and comprises [BiPh2(OPPh3)2]+ cations, tetrafluoroborate anions and CH2Cl2 molecules of crystallisation. The bismuth centre is four-co-ordinate with a disphenoidal geometry in which the aryl groups are in equatorial positions with the ligands in axial sites. A long interaction is present between the bismuth centre and one of the fluorines of the BF4 group. A series of similar reactions were also carried out between BiR2Br (R = aryl), TlPF6 and 2 equivalents of L affording the ionic complexes [BiR2L2][PF6][R = Ph, L = OP(NMe2)3 or py; R = 4-MeC6H4, L = OP(NMe2)3; R = 2,4,6-Me3C6H2, L = OP(NMe2)3 or OPPh3]. Two of the complexes have also been characterised by X-ray crystallography, the cations having similar structures to that found in [BiPh2(OPPh3)2][BF4]. The reaction between BiPhBr2, 1 equivalent of TlPF6 and an excess of OP(NMe2)3 afforded the ionic complex [BiPh{OP(NMe2)3}4][PF6]2. The crystal structure of the dication comprises a square-based pyramidal bismuth centre with an apical phenyl group and four basal OP(NMe2)3 ligands. Examples of some dihalogenobismuth cations have also been obtained and their structures are described and compared with those of previously reported examples.

The synergy between dynamics and reactivity at clusters and surfaces

Abstract: Can We Put the Cluster-Surface Analogy on a Sound Structural Basis? A.M. Bradshaw. An Atomic View of Diffusion on Metal Surfaces G.L. Kellog. Dynamics of the Desorption of Carbon Monoxide from Size-Selected Supported Platinum Clusters U. Heiz, R. Sherwood, D.M. Cox, A. Kaldor, J.T. Yates Jr. NMR Investigation of Binding of Aromatics at Catalytic Surfaces C. Dybowski, M.A. Hepp. From Molecular Carbonyl Clusters to Supported Metal Particles R. Giordano, E. Sappa, G. Predieri. Cluster Equilibria. Relevance to the Energetics and Reactivity of Surface Bound Fragments T.P. Fehlner. Reactions and Dynamics of Ruthenium Clusters K. Vrieze, C.J. Elsevier. Unusual Ligand Transformations and Rearrangements in Heterometallic Clusters Y. Chi, S.-J. Chang, C.-J. Su. Hydride Mobility and its Relation to Structure and Reactivity in Polymetallic Clusters E. Rosenberg. Structural Variations in Tetranuclear Platinum-Ruthenium Clusters L.J. Farrugia, D. Ellis, A.M. Senior. Intramolecular Exchange in d 9 Metal Carbonyl Clusters R. Roulet. Static and Dynamic Stereochemistry of the Organometallic Cluster Complexes [CpCo)3(mm3-Arene)] H. Wadepohl. NMR Studies on the Dynamic Behaviour in Solution of Rhenium-Platinum Mixed Metal Clusters Containing P-Donor Ligands T. Beringhelli, G.D. Alfonso, A.P. Minoja, R. Mynott. Organometallic Migrations over Clusters and Surfaces M. J. McGlinchey, L. Girard, A. Decken. Structure, Melting and Reactivity of Nickel Clusters from Numerical Simulations J. Jellinek, Z.B. Guvenc. Heterodox Bonding Effects between Transition Metal Atoms S. Alvarez, P. Alemany, G. Aullon, A.A. Palacios, J.J. Novoa. Periodic Hartree-Fock Calculations of the Adsorption of Small Molecules on TiO2 C. Minot, A. Fahmi, J. Ahdjoudj. An Overview of the MO Architectures of Metal Clusters Using Graphic Tools C. Mealli. Molecular Orbital Approach of Skeletal Isomerism and Polyhedral Rearrangements in some Organometallic Clusters J.-Y. Saillard, M.T. Garland, S. Kahlal, J.-F. Halet. Some Old and New Redox Reactions of Polynuclear Organometallic Complexes H. Vahrenkamp. Arene Cluster Compounds B.F.G. Johnson. Silver and Gold Clusters Stabilized by Fe(CO)4 Ligands F. Calderoni, M.C. Iapalucci, G. Longoni, U. Testoni. Reactions of Silylalkanes with Triosmium and Triruthenium Clusters A.A. Koridze.

WinGX suite for small-molecule single-crystal crystallography

Abstract: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/journals/jac/software/. Lists of software presented and/or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.

Phd by thesis

Abstract: Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

WinGX and ORTEP for Windows: an update

Abstract: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.