Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 3, 2012
Previous Article Next Article

Insight into the structural characteristics of core-links and flat-aluminum tridecamers: A density functional theory study

Author affiliations

Abstract

The structures of core-links Al13 (C-Al13) and flat-Al13 (F-Al13) complexes in aqueous solution have been investigated using density functional theory (DFT) at the level of B3LYP/6-31G(d). The present work focuses on the following three aspects: (1) C-Al139+ was optimized with the consideration of solvent effect and the 27Al NMR chemical shifts using Hartree Fock GIAO and B3LYP GIAO methods were computed respectively; (2) the optimization of F-Al1315+ was also performed and the 27Al NMR chemical shifts were obtained using the same methods as above; (3) the structural parameters of a series of typical aluminum species (Al3+, AlOH2+, AlF2+, Al24+, Al66+, K-Al137+, C-Al139+ and F-Al1315+) were compared.

Graphical abstract: Insight into the structural characteristics of core-links and flat-aluminum tridecamers: A density functional theory study

Back to tab navigation

Supplementary files

Article information


Submitted
03 Jun 2011
Accepted
22 Sep 2011
First published
10 Nov 2011

Dalton Trans., 2012,41, 1027-1032
Article type
Paper

Insight into the structural characteristics of core-links and flat-aluminum tridecamers: A density functional theory study

X. Jin, W. Yang, J. Tang, Y. Yan, W. Shi and S. Bi, Dalton Trans., 2012, 41, 1027
DOI: 10.1039/C1DT11041A

Social activity

Search articles by author

Spotlight

Advertisements