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Overview

Jim Simpson is affiliated with the University of Otago in New Zealand and has a research focus primarily in Materials Science and Chemistry. Their work spans a number of subfields including Materials Chemistry, Organic Chemistry, Inorganic Chemistry, Physical and Theoretical Chemistry, and Oncology.

The core areas of their research involve crystallization and solubility studies, X-ray diffraction in crystallography, and crystallography and molecular interactions. They have also contributed to studies on crystal structures of chemical compounds, synthesis and biological activity, structural and chemical analysis of organic and inorganic compounds, and synthesis and characterization of heterocyclic compounds.

Simpson has published extensively in several academic venues. Most notably, these include:

  • The Cambridge Structural Database
  • Journal of Molecular Structure
  • SSRN Electronic Journal
  • Heliyon
  • Inorganic Chemistry Communications

Their recent papers illustrate ongoing investigations into the molecular and structural aspects of chemical compounds, often combining experimental crystallography with theoretical and computational methods. Key recent publications include:

  • "Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C H...π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis" (2021, Journal of Molecular Structure)
  • "Unraveling the impact of hydrogen bonding and C-H...π(CN) interactions in crystal engineering of cyclic aminobenzonitriles: A combined X-ray crystallographic and computational investigation" (2022, Journal of Molecular Structure)
  • "Identification of two novel thiazolidin-2-imines as tyrosinase inhibitors: synthesis, crystal structure, molecular docking and DFT studies" (2022, Heliyon)
  • "Structural, spectral studies and antimicrobial activity of Zinc(II), Cadmium(II) and Nickel(II) complexes of 2-acetylbenzothiophene-3-thiosemicarbazone and 2-acetylbenzothiophene-4-ethyl-3-thiosemicarbazone" (2022, Inorganic Chemistry Communications)
  • "Synthesis, single crystal structure determinations, Hirshfeld surface analysis, crystal voids, interaction energies, and density functional theory studies of functionalized 1,3-thiazoles" (2023, Journal of Molecular Structure)

Simpson has collaborated frequently with several researchers, including:

  • C. John McAdam
  • Imtiaz Khan
  • Antonio Frontera
  • Tuncer Hökelek
  • Aamer Saeed

This network of coauthors reflects interdisciplinary collaboration in structural chemistry and molecular interaction studies.

Best Publications

  • Paramagnetic organometallic molecules. 13. Electron-transfer-catalyzed reactions of polynuclear metal carbonyls: reactions of R2C2Co2 (CO)6

    Malini Arewgoda;Brian H. Robinson;Jim Simpson

  • Krafft Temperature Depression in Quaternary Ammonium Bromide Surfactants

    Tim W. Davey;William A. Ducker;and Alan R. Hayman;Jim Simpson

  • Paramagnetic organometallic molecules. 12. Electrochemical studies of reactions with Lewis bases following metal-metal bond cleavage in R2C2Co2(CO)6 radical anions

    Malini Arewgoda;Philip H. Rieger;Brian H. Robinson;Jim Simpson

  • Bonding studies of compounds of boron and the group IV element

    M.F. Lappert;J.B. Pedley;J. Simpson;T.R. Spalding

  • Exploiting the Role of Molecular Electrostatic Potential, Deformation Density, Topology, and Energetics in the Characterization of S···N and Cl···N Supramolecular Motifs in Crystalline Triazolothiadiazoles

    Imtiaz Khan;Piyush Panini;Salah Ud-Din Khan;Usman Ali Rana

  • Synthesis, crystal structure and biological evaluation of some novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines

    Imtiaz Khan;Sumera Zaib;Aliya Ibrar;Nasim Hasan Rama

  • Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl Ferrocene Polyaromatic Dyads

    Laurence Cuffe;Richard D. A. Hudson;John F. Gallagher;Sarah Jennings

  • A limonoid from Xylocarpus granatum

    Udom Kokpol;Warinthorn Chavasiri;Santi Tip-pyang;Gaysorn Veerachato

  • Ferrocenylamine complexes of platinum(II) including cycloplatinated derivatives

    P. Ramani R. Ranatunge-Bandarage;Brian H. Robinson;Jim Simpson

  • Electron transfer in organometallic clusters. 8. Electron-transfer-catalyzed and thermal reactions of polydentate ligands with RCCo3(CO)9

    Alison J. Downard;Brian H. Robinson;Jim. Simpson

  • A water-soluble Pd(II) complex with a terpyridine ligand: experimental and molecular modeling studies of the interaction with DNA and BSA; and in vitro cytotoxicity investigations against five human cancer cell lines

    Farivash Darabi;Hassan Hadadzadeh;Jim Simpson;Azar Shahpiri

  • Intramolecular redox chemistry of molecules with alkyne and CCo3 cluster functionalities: electronic interaction and structural isomerism in reduced clusters with multiple redox centers

    Gillian H. Worth;Brian H. Robinson;Jim Simpson

  • A mononuclear copper(II) complex based on the polypyridyl ligand 2,4,6-tris(2-pyridyl)-1,3,5-triazine (tptz), [Cu(tptz)2]2+: X-ray crystal structure, DNA binding and in vitro cell cytotoxicity

    Khatereh Abdi;Hassan Hadadzadeh;Mona Salimi;Jim Simpson

  • Electron transfer in organometallic clusters. 2. Ferrocene-tricobalt carbon cluster compounds with multiple redox sites

    Stephen B. Colbran;Brian H. Robinson;Jim Simpson

  • Synthesis and Characterization of Chitosan/ Dextran‐Based Hydrogels for Surgical Use

    G. Liu;Z. Shi;T. Kuriger;L.R. Hanton

  • Solvent assisted synthesis, structural characterization and biological evaluation of cobalt(II) and nickel(II) complexes of Schiff bases generated from benzyl carbazate and cyclic ketones

    Palanivelu Nithya;Ramar Rajamanikandan;Jim Simpson;Malaichamy Ilanchelian

  • Paramagnetic organometallic molecules. 1. Radical anions based on the tricobalt carbon cluster

    Barrie M. Peake;Brian H. Robinson;Jim. Simpson;Douglas J. Watson

  • Synthesis and stereochemistry of bis(platinum) complexes of ferrocenylamines

    P. Ramani R. Ranatunge-Bandarage;Jim Simpson;Noel W. Duffy;S. Margaret Johnston

  • Paramagnetic organometallic molecules. 9. Metal-metal interaction in X2Co2(CO)6. Analysis of the ESR spectra of [RC2R']Co2(CO)6-.cntdot.

    Barrie M. Peake;Philip H. Rieger;Brian H. Robinson;Jim Simpson

  • A heteronuclear .mu.-alkyne complex, [.mu.-(CF3)2C2]CoMo(CO)5(.eta.-C5H5)

    Simon D. Jensen;Brian H. Robinson;Jim. Simpson

Frequent Co-Authors

Brian H. Robinson
Brian H. Robinson University of Otago
Stephen C. Moratti
Stephen C. Moratti University of Otago
Aamer Saeed
Aamer Saeed Quaid-i-Azam University
Noel W. Duffy
Noel W. Duffy Commonwealth Scientific and Industrial Research Organisation
Antonio Frontera
Antonio Frontera University of the Balearic Islands
Alan M. Bond
Alan M. Bond Monash University
Henrik G. Kjaergaard
Henrik G. Kjaergaard University of Copenhagen
Keith C. Gordon
Keith C. Gordon University of Otago
Amar H. Flood
Amar H. Flood Indiana University
Helge Müller-Bunz
Helge Müller-Bunz University College Dublin

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