A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution

Gagliardi, Laura; Willetts, Andrew

doi:10.1080/00268970050177693

Scientific article

English

A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution

Contributors

Gagliardi, Laura; Willetts, Andrew

Published in

Molecular physics, vol. 98, no. 21, p. 1803-1809

Publication date

2000

Abstract

The results of a density functional study on a plutonyl compound with two trifluoroacetone ligands are presented. Several conformations of the complex have been examined, namely the structure in which the two ligands are in a cis conformation one with respect to the other, in a trans conformation one with respect to the other, and the structure in which the two ligands lie on the same plane. The calculations have been carried out at the local density approximation level of theory. The relative energies of the conformers have been determined and their geometries have been optimized in the gas phase and in an organic solution. The liquidstate environmental effects are included via a simple cavity model and by using the selfconsistent reaction field method. This study shows that the trends in stability of the different conformers in the gas and liquid phases are similar and that the most stable conformer has a cis structure.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Gagliardi

Citation (ISO format)

GAGLIARDI, Laura, WILLETTS, Andrew. A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution. In: Molecular physics, 2000, vol. 98, n° 21, p. 1803–1809. doi: 10.1080/00268970050177693

Article (Published version)

Identifiers

PID : unige:3527
DOI : 10.1080/00268970050177693

Journal ISSN

0026-8976

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Creation

02/10/2009 15:17:44

First validation

02/10/2009 15:17:44

Update

14/03/2023 15:15:09

Status update

14/03/2023 15:15:08

Last indexation

10/06/2025 21:29:20

A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Main files (1)

Identifiers

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation