Theoretical Studies on the UO22+and Sr2+Complexation by Phosphoryl-Containing OPR3Ligands:  QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution

F. Hutschka; A. Dedieu; L. Troxler; G. Wipff

doi:10.1021/jp9804695

Theoretical Studies on the UO22+and Sr2+Complexation by Phosphoryl-Containing OPR3Ligands: QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/jp9804695 ◽

1998 ◽

Vol 102 (21) ◽

pp. 3773-3781 ◽

Cited By ~ 20

Author(s):

F. Hutschka ◽

A. Dedieu ◽

L. Troxler ◽

G. Wipff

Keyword(s):

Aqueous Solution ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Theoretical Studies

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The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations

Chemical Physics Letters ◽

10.1016/0009-2614(95)01152-3 ◽

1995 ◽

Vol 246 (6) ◽

pp. 536-540 ◽

Cited By ~ 13

Author(s):

Mark M. Davidson ◽

Ian H. Hillier ◽

Mark A. Vincent

Keyword(s):

Aqueous Solution ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vinyl Ether ◽

Claisen Rearrangement ◽

Solution Structures ◽

High Level

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Ab Initio Calculations on Sequential Reactions of Nitric Oxide with Titanium Ions in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03461 ◽

2020 ◽

Vol 124 (25) ◽

pp. 5194-5203

Author(s):

Zahra Safaei ◽

Alireza Shayesteh

Keyword(s):

Nitric Oxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Sequential Reactions

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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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Ab initio and Monte Carlo calculations for a nucleophilic addition reaction in the gas phase and in aqueous solution

Journal of the American Chemical Society ◽

10.1021/ja00270a005 ◽

1986 ◽

Vol 108 (10) ◽

pp. 2517-2527 ◽

Cited By ~ 122

Author(s):

Jeffry D. Madura ◽

William L. Jorgensen

Keyword(s):

Aqueous Solution ◽

Monte Carlo ◽

Ab Initio ◽

Gas Phase ◽

Nucleophilic Addition ◽

Addition Reaction ◽

Monte Carlo Calculations ◽

Nucleophilic Addition Reaction

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Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2009.08.001 ◽

2009 ◽

Vol 257 (2) ◽

pp. 157-163 ◽

Cited By ~ 14

Author(s):

Amy L. Nicely ◽

Dorothy J. Miller ◽

James M. Lisy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vibrational Spectroscopy ◽

Cluster Ions

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Cited By ~ 24

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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Theoretical Studies of Chemical Interactions. Ab Initio Calculations on Lithium Dialkylamides and Their Carbonylation Reactions

Journal of the American Chemical Society ◽

10.1021/ja00101a032 ◽

1994 ◽

Vol 116 (22) ◽

pp. 10110-10116 ◽

Cited By ~ 10

Author(s):

P. Viruela-Martin ◽

R. Viruela-Martin ◽

F. Tomas ◽

N. S. Nudelman

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Studies ◽

Chemical Interactions

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The Interaction of Water and Dibromine in the Gas Phase: An Investigation of the Complex H2O⋅⋅⋅Br2 by Rotational Spectroscopy and Ab Initio Calculations

Chemistry - A European Journal ◽

10.1002/1521-3765(20020215)8:4<940::aid-chem940>3.0.co;2-h ◽

2002 ◽

Vol 8 (4) ◽

pp. 940-950 ◽

Cited By ~ 28

Author(s):

Anthony C. Legon ◽

Jennifer M. A. Thumwood ◽

Eric R. Waclawik

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Rotational Spectroscopy

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Cited By ~ 12

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase

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A study of the asymmetry of ligands in bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: molecular structure by gas-phase electron diffraction and ab initio calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204823j ◽

2002 ◽

pp. 3787 ◽

Cited By ~ 5

Author(s):

Sarah L. Hinchley ◽

Heather E. Robertson ◽

David W. H. Rankin ◽

Wolf-W. du Mont

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

The Asymmetry ◽

Gas Phase Electron Diffraction

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