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  • Stadelmann, B.; Bender, J.; Förster, D.; Frey, W.; Nieger, M.; Gudat, D. (2015)
    A unique anionic phosphenium complex was prepared from reaction of an N-heterocyclic chlorophosphine with Collman's reagent or K[HFe(CO)(4)]/NaH and characterized by spectral and XRD data. The complex behaves as an ambident nucleophile. Reactions with acetic acid, ClSnPh3, and a further equivalent of an N-heterocyclic chlorophosphine proceed via electrophilic functionalization at the metal site to yield appropriate mono- or bis-phosphenium complexes. Reaction with MeI at -70 degrees C produces a P-alkylation product as the first spectroscopically detectable intermediate, which decays at a higher temperature to give a mixture of free P-methylated N-heterocyclic phosphine and its Fe(CO)(4) complex. The different reaction products were characterized by spectral and XRD data. Computational studies indicate that the NHP units in all complexes display p-acceptor behaviour but show no disposition to adopt phosphide-like character or formally oxidize the metal centre.
  • Sunjuk, Mahmoud; Abu-Surrah, Adnan S.; Abu Safieh, Kayed A.; Qaroush, Abdussalam K.; Al-Qaisi, Feda'a M. (2017)
    The synthesis of new palladium(II) complexes of the type [Pd(A-N=C-ph-C=N-A) Cl-2] (4a-e) (A = cyclohexyl (a), 2-isoprpropyl (b), pyrenyl (c), naphthyl (d), and 2,6-diisopropyl (e)) is described. The isolated gamma-diimine ligands and their corresponding palladium(II) complexes were characterized by their physical properties, elemental analysis, H-1 NMR=, C-13 NMR, and infrared spectroscopy. The palladium(II) complexes (4a-e) were employed successfully as catalysts for atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) in the presence of ethyl-2-bromoisobutyrate (EBIB) as initiator at 90 degrees C. Polymerization with these catalyst systems afforded polymers with low molecular weight distribution (M-w/M-n) and syndio-rich atactic poly (MMA) with relatively higher [rr] diads. (C) 2013 Production and hosting by Elsevier B.V.
  • Sun, Qiming; Zhang, Xing; Banerjee, Samragni; Bao, Peng; Barbry, Marc; Blunt, Nick S.; Bogdanov, Nikolay A.; Booth, George H.; Chen, Jia; Cui, Zhi-Hao; Eriksen, Janus Juul; Gao, Yang; Guo, Sheng; Hermann, Jan; Hermes, Matthew R.; Koh, Kevin; Koval, Peter; Lehtola, Susi; Li, Zhendong; Liu, Junzi; Mardirossian, Narbe; McClain, James D.; Motta, Mario; Mussard, Bastien; Pham, Hung Q.; Pulkin, Artem; Purwanto, Wirawan; Robinson, Paul J.; Ronca, Enrico; Sayfutyarova, Elvira; Scheurer, Maximilian; Schurkus, Henry F.; Smith, James E. T.; Sun, Chong; Sun, Shi-Ning; Upadhyay, Shiv; Wagner, Lucas K.; Wang, Xiao; White, Alec; Whitfield, James Daniel; Williamson, Mark J.; Wouters, Sebastian; Yang, Jun; Yu, Jason M.; Zhu, Tianyu; Berkelbach, Timothy C.; Sharma, Sandeep; Sokolov, Alexander; Chan, Garnet Kin-Lic (2020)
    PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science. Published under license by AIP Publishing.