Computational study of lithioprismanes

Igor Novak, Lawrence M. Pratt

Research output: Contribution to journalArticle

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

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Electronic states
energy of formation
Strain energy
Discrete Fourier transforms
Isomers
Molecular structure
Enthalpy
apexes
Energy gap
Substitution reactions
molecular structure
isomers
Stabilization
stabilization
enthalpy
substitutes
Atoms
Molecules
energy
electronics

Cite this

Novak, Igor ; Pratt, Lawrence M. / Computational study of lithioprismanes. In: Chemical Physics Letters. 2004 ; Vol. 400, No. 4-6. pp. 558-562.
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Computational study of lithioprismanes. / Novak, Igor; Pratt, Lawrence M.

In: Chemical Physics Letters, Vol. 400, No. 4-6, 2004, p. 558-562.

Research output: Contribution to journalArticle

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T1 - Computational study of lithioprismanes

AU - Novak, Igor

AU - Pratt, Lawrence M.

N1 - Imported on 12 Apr 2017 - DigiTool details were: Journal title (773t) = Chemical Physics Letters. ISSNs: 0009-2614;

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

U2 - 10.1016/j.cplett.2004.11.017

DO - 10.1016/j.cplett.2004.11.017

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VL - 400

SP - 558

EP - 562

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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