Paul R. Raithby

Bio: Paul R. Raithby is an academic researcher from University of Bath. The author has contributed to research in topics: Crystal structure & Ligand. The author has an hindex of 53, co-authored 1021 publications receiving 18866 citations. Previous affiliations of Paul R. Raithby include University of Cambridge & University of Leeds.

Metal clusters in chemistry

Abstract: Solid state chemistry molecular clusters (including synthesis, reacitvity, and properties) metal clusters in catalysis nanomaterials theoretical aspects.

The energy gap law for triplet states in Pt-containing conjugated polymers and monomers.

Abstract: The energy gap law established for aromatic hydrocarbons and rare earth ions relates the nonradiative decay rate to the energy gap of a transition through a multiphonon emission process. We show that this energy gap law can be applied to the phosphoresce of a series of conjugated polymers and monomers for which the radiative decay rate has been enhanced through incorporation of a heavy metal. We find that the nonradiative decay rate from the triplet state T(1) increases exponentially with decreasing T(1)-S(0) gap for the polymers and monomers at 300 and 20 K. Comparison of the nonradiative decay of polymers with that of their corresponding monomers highlights the role of electron-lattice coupling.

Functional behaviour from controlled self-assembly:Challenges and prospects

Abstract: Many naturally occurring systems show us how multi-component supramolecular assemblies can generate useful functional behaviour. In this article the problems and limitations associated with achieving such behaviour in artificial multi-component assemblies is discussed, together with two examples of functions in artificial supramolecular assemblies based on (i) host–guest chemistry in cavities of cages, and (ii) light-harvesting in multi-chromophore arrays. Important challenges for the future are summarised.

Systematic analysis of the probabilities of formation of bimolecular hydrogen-bonded ring motifs in organic crystal structures

Abstract: A methodology has been developed for characterising hydrogen-bonded ring motifs formed between two organic molecules without any prior knowledge of the topology or chemical constitution of the motifs. The method has been implemented by modifying the current Cambridge Structural Database (CSD) System programs. All intermolecular ring motifs comprising ⩽20 atoms formed with N—H···N, N—H···O, O—H···N and O—H···O hydrogen bonds in organic structures in the CSD have been classified. The 75 bimolecular motifs occurring in >12 structures in the CSD are described in terms of their graph sets and chemical functionalities. Motifs are ranked according to their frequency of occurrence and according to their probabilities of formation, i.e. their frequency relative to the number of possible motifs which could have formed. These probabilities provide insights into the relative robustness of known and potential supramolecular synthons.

Carbonyl–Carbonyl Interactions can be Competitive with Hydrogen Bonds

Abstract: The geometries and attractive energies of carbonyl–carbonyl interactions have been investigated using crystallographic data and ab initio molecular-orbital calculations. Analysis of crystallographic data for 9049 carbon-substituted >C=O groups shows that 1328 (15%) form contacts with other >C=O groups, in which d(C⋯O) < 3.6 A. Three common interaction motifs are observed in crystal structures: (a) a slightly sheared antiparallel motif (650 instances) involving a pair of short C⋯O interactions, together with (b) a perpendicular motif (116 instances) and (c) a highly sheared parallel motif (130 instances), which both involve a single short C⋯O interaction. Together, these motifs account for 945 (71%) of the observed interactions. Ab-initio-based molecular-orbital calculations (6-31G** basis sets), using intermolecular perturbation theory (IMPT) applied to a bis-propanone dimer model, yield an attractive interaction energy of −22.3 kJ mol−1 for a perfect rectangular antiparallel dimer having both d(C⋯O) = 3.02 A and attractive energies < −20 kJ mol−1 over the d(C⋯O) range 2.92–3.32 A. These energies are comparable to those of medium-strength hydrogen bonds. The IMPT calculations indicate a slight shearing of the antiparallel motif with increasing d(C⋯O). For the perpendicular motif, IMPT yields an attractive interaction energy of −7.6 kJ mol−1, comparable in strength to a C—H⋯O hydrogen bond and with the single d(C⋯O) again at 3.02 A.

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology.

Abstract: Although gold is the subject of one of the most ancient themes of investigation in science, its renaissance now leads to an exponentially increasing number of publications, especially in the context of emerging nanoscience and nanotechnology with nanoparticles and self-assembled monolayers (SAMs). We will limit the present review to gold nanoparticles (AuNPs), also called gold colloids. AuNPs are the most stable metal nanoparticles, and they present fascinating aspects such as their assembly of multiple types involving materials science, the behavior of the individual particles, size-related electronic, magnetic and optical properties (quantum size effect), and their applications to catalysis and biology. Their promises are in these fields as well as in the bottom-up approach of nanotechnology, and they will be key materials and building block in the 21st century. Whereas the extraction of gold started in the 5th millennium B.C. near Varna (Bulgaria) and reached 10 tons per year in Egypt around 1200-1300 B.C. when the marvelous statue of Touthankamon was constructed, it is probable that “soluble” gold appeared around the 5th or 4th century B.C. in Egypt and China. In antiquity, materials were used in an ecological sense for both aesthetic and curative purposes. Colloidal gold was used to make ruby glass 293 Chem. Rev. 2004, 104, 293−346

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

Carbon Dioxide Capture in Metal–Organic Frameworks

Abstract: Kenji Sumida, David L. Rogow, Jarad A. Mason, Thomas M. McDonald, Eric D. Bloch, Zoey R. Herm, Tae-Hyun Bae, Jeffrey R. Long