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

Chemistry

Pacific Northwest National Laboratory
Universidade de São Paulo
George Washington University

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

11 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
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

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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",

volume = "54",

pages = "12014--12017",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "85",

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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.

UR - https://www.scopus.com/pages/publications/85055186133

U2 - 10.1039/c8cc05578e

DO - 10.1039/c8cc05578e

M3 - Article

C2 - 30295690

AN - SCOPUS:85055186133

SN - 1359-7345

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

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