Computational study of lithioprismanes

Igor Novak, Lawrence M. Pratt

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)558-562
Number of pages5
JournalChemical Physics Letters
Volume400
Issue number4-6
DOIs
Publication statusPublished - 2004

Fingerprint Dive into the research topics of 'Computational study of lithioprismanes'. Together they form a unique fingerprint.

Cite this