Literature DB >> 29045764

Transuranic Computational Chemistry.

Nikolas Kaltsoyannis1.   

Abstract

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table.
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Entities:  

Keywords:  actinides; computational chemistry; covalency; density functional calculations; organometallic chemistry

Year:  2017        PMID: 29045764     DOI: 10.1002/chem.201704445

Source DB:  PubMed          Journal:  Chemistry        ISSN: 0947-6539            Impact factor:   5.236


  6 in total

1.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

Review 2.  Actinide Organometallic Complexes with π-Ligands.

Authors:  Olaf Walter
Journal:  Chemistry       Date:  2018-12-18       Impact factor: 5.236

3.  Charge densities in actinide compounds: strategies for data reduction and model building.

Authors:  Christopher G Gianopoulos; Vladimir V Zhurov; A Alan Pinkerton
Journal:  IUCrJ       Date:  2019-08-07       Impact factor: 4.769

4.  Structural Characteristics, Population Analysis, and Binding Energies of [An(NO3)]2+ (with An = Ac to Lr).

Authors:  Deborah A Penchoff; Charles C Peterson; Mark S Quint; John D Auxier; George K Schweitzer; David M Jenkins; Robert J Harrison; Howard L Hall
Journal:  ACS Omega       Date:  2018-10-25

5.  Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides.

Authors:  Jacob J Shephard; Victoria E J Berryman; Tatsumi Ochiai; Olaf Walter; Amy N Price; Mark R Warren; Polly L Arnold; Nikolas Kaltsoyannis; Simon Parsons
Journal:  Nat Commun       Date:  2022-10-07       Impact factor: 17.694

6.  Tris-{hydridotris(1-pyrazolyl)borato}actinide Complexes: Synthesis, Spectroscopy, Crystal Structure, Bonding Properties and Magnetic Behaviour.

Authors:  Christos Apostolidis; Attila Kovács; Olaf Walter; Eric Colineau; Jean-Christophe Griveau; Alfred Morgenstern; Jean Rebizant; Roberto Caciuffo; Petra J Panak; Thomas Rabung; Bernd Schimmelpfennig; Mauro Perfetti
Journal:  Chemistry       Date:  2020-07-29       Impact factor: 5.236

  6 in total

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