Issue 9, 2009
From the journal:

Dalton Transactions

Theoretical investigation of dehydration of aquated Al(OH)2+ species in aqueous solution†

Zhaosheng Qian,a   Hui Feng,a   Wenjing Yang,a   Zhenjiang Zhang,a   Yingjie Wanga  and  Shuping Bi*a  

* Corresponding authors

a School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China & Key Laboratory of MOE for Life Science, Nanjing University, Nanjing, People's Republic of China
E-mail: bisp@nju.edu.cn
Fax: +86-25-83317761
Tel: +86-25-86205840

Abstract

Reaction pathways, solvent effects and energy barriers have been investigated for the dehydration processes of aquated Al(OH)2+ species in aqueous solution by density functional calculations using a supermolecule model. The dehydration processes from Al(H2O)4(OH)2+ to Al(H2O)2(OH)2+ involve the water exchange on cis-Al(H2O)4(OH)2+ and dehydration of the following intermediate pentacoordinate Al(H2O)3(OH)2+. The calculated results indicate that cis-Al(H2O)4(OH)2+ exchanges water in a dissociative way with an activation energy of 27.7 kJ mol−1. Loss of coordinated water from hexacoordinate and pentacoordinate Al(OH)2+ is unfavourable by 22.1 and 6.6 kJ mol−1, respectively, which supports the presence of the stable hexacoordinate Al(H2O)4(OH)2+ in aqueous solution. Our results also indicate that both the explicit water molecules and bulk water molecules have great influences on the energy barriers, and they can not be neglected.

Graphical abstract: Theoretical investigation of dehydration of aquated Al(OH)2+ species in aqueous solution

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/B816081C
Article type
Paper
Submitted
15 Sep 2008
Accepted
12 Nov 2008
First published
16 Jan 2009

Dalton Trans., 2009, 1554-1558

Permissions

Request permissions

Theoretical investigation of dehydration of aquated Al(OH)2+ species in aqueous solution

Z. Qian, H. Feng, W. Yang, Z. Zhang, Y. Wang and S. Bi, Dalton Trans., 2009, 1554 DOI: 10.1039/B816081C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements