skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 19, 2021

Title: Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np( v ) and Pu( v ) coordination complexes

Abstract

Adjusting intra-ligand bond strengths in actinide sulfinate complexes directs towards alternative cleavage of carbon–sulfur or actinide–sulfinate bonds.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Univ. Lille, CNRS, UMR 8523 – PhLAM – Physique des Lasers Atomes et Molécules, F-59000 Lille, France
  2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1601685
Grant/Contract Number:  
AC02-05CH1123
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Name: Dalton Transactions Journal Volume: 49 Journal Issue: 10; Journal ID: ISSN 1477-9226
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Vallet, Valérie, Gong, Yu, Saab, Mohamad, Réal, Florent, and Gibson, John K. Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np( v ) and Pu( v ) coordination complexes. United Kingdom: N. p., 2020. Web. doi:10.1039/D0DT00125B.
Vallet, Valérie, Gong, Yu, Saab, Mohamad, Réal, Florent, & Gibson, John K. Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np( v ) and Pu( v ) coordination complexes. United Kingdom. doi:10.1039/D0DT00125B.
Vallet, Valérie, Gong, Yu, Saab, Mohamad, Réal, Florent, and Gibson, John K. Mon . "Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np( v ) and Pu( v ) coordination complexes". United Kingdom. doi:10.1039/D0DT00125B.
@article{osti_1601685,
title = {Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np( v ) and Pu( v ) coordination complexes},
author = {Vallet, Valérie and Gong, Yu and Saab, Mohamad and Réal, Florent and Gibson, John K.},
abstractNote = {Adjusting intra-ligand bond strengths in actinide sulfinate complexes directs towards alternative cleavage of carbon–sulfur or actinide–sulfinate bonds.},
doi = {10.1039/D0DT00125B},
journal = {Dalton Transactions},
number = 10,
volume = 49,
place = {United Kingdom},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 19, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

New relativistic ANO basis sets for actinide atoms
journal, June 2005


Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
journal, May 2014

  • Gendron, Frédéric; Páez-Hernández, Dayán; Notter, François-Paul
  • Chemistry - A European Journal, Vol. 20, Issue 26
  • DOI: 10.1002/chem.201305039

Estimation of effective ion temperatures in a quadrupole ion trap
journal, August 1998


Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
journal, August 2011

  • Shiozaki, Toru; Győrffy, Werner; Celani, Paolo
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3633329

Activation of Gas-Phase Uranyl: From an Oxo to a Nitrido Complex
journal, December 2013

  • Gong, Yu; Vallet, Valérie; del Carmen Michelini, Maria
  • The Journal of Physical Chemistry A, Vol. 118, Issue 1
  • DOI: 10.1021/jp4113798

A Correlation of Reaction Rates
journal, January 1955

  • Hammond, George S.
  • Journal of the American Chemical Society, Vol. 77, Issue 2
  • DOI: 10.1021/ja01607a027

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
journal, July 2011

  • Feller, David; Peterson, Kirk A.; Grant Hill, J.
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3613639

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002


Synthesis, structure and bonding of actinide disulphide dications in the gas phase
journal, January 2017

  • Lucena, Ana F.; Bandeira, Nuno A. G.; Pereira, Cláudia C. L.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 16
  • DOI: 10.1039/C7CP01446E

Gas Phase Studies of the Pesci Decarboxylation Reaction: Synthesis, Structure, and Unimolecular and Bimolecular Reactivity of Organometallic Ions
journal, January 2015

  • O’Hair, Richard A. J.; Rijs, Nicole J.
  • Accounts of Chemical Research, Vol. 48, Issue 2
  • DOI: 10.1021/ar500377u

Transmetalation of Methyl Groups Supported by Pt II –Au I Bonds in the Gas Phase, in Silico, and in Solution
journal, June 2011

  • Serra, Daniel; Moret, Marc-Etienne; Chen, Peter
  • Journal of the American Chemical Society, Vol. 133, Issue 23
  • DOI: 10.1021/ja110405q

Pressure and Density Series Equations of State for Steam as Derived from the Haar–Gallagher–Kell Formulation
journal, January 1988

  • Dobbins, R. A.; Mohammed, K.; Sullivan, D. A.
  • Journal of Physical and Chemical Reference Data, Vol. 17, Issue 1
  • DOI: 10.1063/1.555819

Functionalization of C–H Bonds via Metal-Catalyzed Desulfitative Coupling: An Alternative Tool for Access to Aryl- or Alkyl-Substituted (Hetero)arenes
journal, January 2015

  • Yuan, Kedong; Soulé, Jean-François; Doucet, Henri
  • ACS Catalysis, Vol. 5, Issue 2
  • DOI: 10.1021/cs501686d

Determination of the relative ligand-binding strengths in heteroleptic IrIII complexes by ESI-Q-TOF tandem mass spectrometry: Relative ligand-binding strengths in Ir complexes
journal, December 2011

  • Altuntaş, Esra; Winter, Andreas; Baumgaertel, Anja
  • Journal of Mass Spectrometry, Vol. 47, Issue 1
  • DOI: 10.1002/jms.2023

Gas-Phase Uranyl, Neptunyl, and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory
journal, June 2012

  • Rios, Daniel; Michelini, Maria C.; Lucena, Ana F.
  • Inorganic Chemistry, Vol. 51, Issue 12
  • DOI: 10.1021/ic3001625

Synthesis and Hydrolysis of Uranyl, Neptunyl, and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide–Carbon Bonds
journal, April 2016


Who Wins: Pesci, Peters, or Deacon? Intrinsic Reactivity Orders for Organocuprate Formation via Ligand Decomposition
journal, February 2012

  • Sraj, Lenka O’Connor; Khairallah, George N.; da Silva, Gabriel
  • Organometallics, Vol. 31, Issue 5
  • DOI: 10.1021/om2011722

Formation and Characterization of the Uranyl–SO 2 Complex, UO 2 (CH 3 SO 2 )(SO 2 )
journal, January 2013

  • Gong, Yu; Gibson, John K.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 4
  • DOI: 10.1021/jp311034x

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
journal, May 1994

  • Küchle, W.; Dolg, M.; Stoll, H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466847

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Heptavalent Neptunium in a Gas-Phase Complex: (Np VII O 3 + )(NO 3 ) 2
journal, September 2016


Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005


The generalized Douglas–Kroll transformation
journal, November 2002

  • Wolf, Alexander; Reiher, Markus; Hess, Bernd Artur
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1515314

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015

  • Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.
  • Journal of Computational Chemistry, Vol. 37, Issue 5
  • DOI: 10.1002/jcc.24221

Hydration of gas-phase ytterbium ion complexes studied by experiment and theory
journal, February 2011

  • Rutkowski, Philip X.; Michelini, Maria C.; Bray, Travis H.
  • Theoretical Chemistry Accounts, Vol. 129, Issue 3-5
  • DOI: 10.1007/s00214-011-0900-5

The ignition of uranium
journal, July 1966


Isomerizations of CH3SO2: Quantum Chemistry and Topological Study
journal, June 2010

  • Li, Xiaoyan; Meng, Lingpeng; Zeng, Yanli
  • Chinese Journal of Chemistry, Vol. 28, Issue 6
  • DOI: 10.1002/cjoc.201090168

Electron transfer dissociation of dipositive uranyl and plutonyl coordination complexes: ETD of Uranyl/Plutonyl Complexes
journal, December 2011

  • Rios, Daniel; Rutkowski, Philip X.; Shuh, David K.
  • Journal of Mass Spectrometry, Vol. 46, Issue 12
  • DOI: 10.1002/jms.2011

Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004


A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008

  • Feller, David; Peterson, Kirk A.; Dixon, David A.
  • The Journal of Chemical Physics, Vol. 129, Issue 20
  • DOI: 10.1063/1.3008061