QSAR of distribution coefficients for Pu(NO3)62- complexes using molecular mechanics

E. Moody; M. Barr; G. Jarvinen

doi:10.1023/a:1010600730097

Jump to Content

Journal of Radioanalytical and Nuclear Chemistry

Volume/Issue:: Volume 248: Issue 2

QSAR of distribution coefficients for Pu(NO3)62- complexes using molecular mechanics

Authors:

E. Moody

E. Moody Los Alamos National Lab Nuclear Materials Technology Division Los Alamos NM 87545 USA

Search for other papers by E. Moody in
Current site
Google Scholar
PubMed

M. Barr

M. Barr Los Alamos National Lab Nuclear Materials Technology Division Los Alamos NM 87545 USA

Search for other papers by M. Barr in
Current site
Google Scholar
PubMed

, and

G. Jarvinen

G. Jarvinen Los Alamos National Lab Nuclear Materials Technology Division Los Alamos NM 87545 USA

Search for other papers by G. Jarvinen in
Current site
Google Scholar
PubMed

View More View Less

Pages:: 431–437

Online Publication Date:: 29 Oct 2004

Publication Date:: 17 May 2001

Article Category:: Research Article

DOI:: https://doi.org/10.1023/a:1010600730097

Restricted access

Abstract

Computer-aided modeling has been very successful in the design of chelating ligands for the formation of selective metal complexes. We report herein preliminary efforts to extend the principles developed for ion-specific chelating ligands to the weaker, more diffuse electrostatic interactions between complex anions and dicationic sites of anion-exchange resins. We present formal- and partial-charge methodologies for determining calculated electrostatic affinity between plutonium(IV) hexanitrato dianions and free analogues of dicationic anion-exchange sites. Both approaches correlate well with empirically-determined distribution coefficients for our bifunctional pyridinium-based resins (0.65<r²<0.98). This quantitative structure activity relationship (QSAR) will be useful in the determination of which structural modifications within a select series of bifunctional resins are most likely to be advantageous. Ultimately, we hope to refine this methodology to allow the a priori determination of ion-exchange behavior for a broad class of materials.

Save
Cite
Email this content

Share Link

Copy this link, or click below to email it to a friend
Email this content
or copy the link directly:

https://akjournals.com/abstract/journals/10967/248/2/article-p431.xml
The link was not copied. Your current browser may not support copying via this button.

Link copied successfully

Collapse
Expand

Journal of Radioanalytical and Nuclear Chemistry

Print ISSN:: 0236-5731

Online ISSN:: 1588-2780

To see the editorial board, please visit the website of Springer Nature.

Manuscript Submission: HERE

For subscription options, please visit the website of Springer Nature.

Journal of Radionalytical and Nuclear Chemistry
Language	English
Size	A4
Year of Foundation	1968
Volumes per Year	1
Issues per Year	12
Founder	Akadémiai Kiadó
Founder's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher	Akadémiai Kiadó Springer Nature Switzerland AG
Publisher's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245. CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible Publisher	Chief Executive Officer, Akadémiai Kiadó
ISSN	0236-5731 (Print)
ISSN	1588-2780 (Online)