Plutonium chlorido nitrato complexes: Ligand competition and computational metrics for assembly and bonding

Robert G. Surbella; Lucas C. Ducati; Jochen Autschbach; Kristi L. Pellegrini; Bruce K. McNamara; Jon M. Schwantes; Christopher L. Cahill

doi:10.1039/c8cc05578e

Plutonium chlorido nitrato complexes: Ligand competition and computational metrics for assembly and bonding

Robert G. Surbella, Lucas C. Ducati, Jochen Autschbach, Kristi L. Pellegrini, Bruce K. McNamara, Jon M. Schwantes, Christopher L. Cahill

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Four new [Pu(iv)Cl_n(NO₃)_6-n]^2- (n = 0, 2, 3) and [Pu(vi)O₂Cl₃(NO₃)]^2- containing materials were crystallized from acidic, aqueous media and structurally characterized. The anions are assembled via hydrogen and halogen bonding motifs, which are rationalized computationally. The Pu-NO₃ and -Cl bonds were probed using QTAIM and NLMO analyses and found to be polar and largely ionic.

Original language	English (US)
Pages (from-to)	12014-12017
Number of pages	4
Journal	Chemical Communications
Volume	54
Issue number	85
DOIs	https://doi.org/10.1039/c8cc05578e
State	Published - 2018

All Science Journal Classification (ASJC) codes

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1039/c8cc05578e

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title = "Plutonium chlorido nitrato complexes: Ligand competition and computational metrics for assembly and bonding",

abstract = "Four new [Pu(iv)Cln(NO3)6-n]2- (n = 0, 2, 3) and [Pu(vi)O2Cl3(NO3)]2- containing materials were crystallized from acidic, aqueous media and structurally characterized. The anions are assembled via hydrogen and halogen bonding motifs, which are rationalized computationally. The Pu-NO3 and -Cl bonds were probed using QTAIM and NLMO analyses and found to be polar and largely ionic.",

author = "Surbella, {Robert G.} and Ducati, {Lucas C.} and Jochen Autschbach and Pellegrini, {Kristi L.} and McNamara, {Bruce K.} and Schwantes, {Jon M.} and Cahill, {Christopher L.}",

note = "Publisher Copyright: {\textcopyright} 2018 The Royal Society of Chemistry.",

year = "2018",

doi = "10.1039/c8cc05578e",

language = "English (US)",

volume = "54",

pages = "12014--12017",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Plutonium chlorido nitrato complexes

T2 - Ligand competition and computational metrics for assembly and bonding

AU - Surbella, Robert G.

AU - Ducati, Lucas C.

AU - Autschbach, Jochen

AU - Pellegrini, Kristi L.

AU - McNamara, Bruce K.

AU - Schwantes, Jon M.

AU - Cahill, Christopher L.

PY - 2018

Y1 - 2018

N2 - Four new [Pu(iv)Cln(NO3)6-n]2- (n = 0, 2, 3) and [Pu(vi)O2Cl3(NO3)]2- containing materials were crystallized from acidic, aqueous media and structurally characterized. The anions are assembled via hydrogen and halogen bonding motifs, which are rationalized computationally. The Pu-NO3 and -Cl bonds were probed using QTAIM and NLMO analyses and found to be polar and largely ionic.

AB - Four new [Pu(iv)Cln(NO3)6-n]2- (n = 0, 2, 3) and [Pu(vi)O2Cl3(NO3)]2- containing materials were crystallized from acidic, aqueous media and structurally characterized. The anions are assembled via hydrogen and halogen bonding motifs, which are rationalized computationally. The Pu-NO3 and -Cl bonds were probed using QTAIM and NLMO analyses and found to be polar and largely ionic.

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DO - 10.1039/c8cc05578e

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VL - 54

SP - 12014

EP - 12017

JO - Chemical Communications

JF - Chemical Communications

IS - 85

ER -

Plutonium chlorido nitrato complexes: Ligand competition and computational metrics for assembly and bonding

Abstract

All Science Journal Classification (ASJC) codes

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