Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2004.11.017
Title: Computational study of lithioprismanes
Authors: Novak, I. 
Pratt, L.M.
Issue Date: 21-Dec-2004
Citation: Novak, I., Pratt, L.M. (2004-12-21). Computational study of lithioprismanes. Chemical Physics Letters 400 (4-6) : 558-562. ScholarBank@NUS Repository. https://doi.org/10.1016/j.cplett.2004.11.017
Abstract: The molecular structure and thermochemical stability of mono to hexalithiated [3]-prismanes has been investigated by DFT and G3 methods, respectively. Relative isomer stabilities, standard enthalpies of formation and strain energies are discussed and compared. Our results suggest that in lithioprismanes (as in the isomeric lithiobenzenes), Li atom prefers to be in a bridging position along the CC edge rather than to occupy a vertex substitution site. We have estimated the energy stabilization due to bridging and have also studied singlet-triplet energy gaps for the title molecules in order to establish the nature of the ground electronic state. © 2004 Elsevier B.V. All rights reserved.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/75797
ISSN: 00092614
DOI: 10.1016/j.cplett.2004.11.017
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

5
checked on Jul 12, 2018

WEB OF SCIENCETM
Citations

4
checked on Jun 5, 2018

Page view(s)

52
checked on Jun 1, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.