Ab Initio Study of 2,3-Dilithiopropene

Andrzej Rajca; Andrew Streitwieser; Laren M. Tolbert

doi:10.1021/ja00240a031

Ab Initio Study of 2,3-Dilithiopropene

Andrzej Rajca, Andrew Streitwieser, Laren M. Tolbert

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Two local minima and one transition structure have been found in the potential energy surface for 2,3-dilithiopropene with use of the RHF/3-21G level of theory. The relative energies and vibrational harmonic frequency calculations indicate a highly fluxional molecule in which the bonding to lithium is essentially ionic.

Original language	English (US)
Pages (from-to)	1790-1792
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	109
Issue number	6
DOIs	https://doi.org/10.1021/ja00240a031
State	Published - Mar 1 1987
Externally published	Yes

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

Access to Document

10.1021/ja00240a031

Cite this

@article{758c3f323d65472d85787293b5180243,

title = "Ab Initio Study of 2,3-Dilithiopropene",

abstract = "Two local minima and one transition structure have been found in the potential energy surface for 2,3-dilithiopropene with use of the RHF/3-21G level of theory. The relative energies and vibrational harmonic frequency calculations indicate a highly fluxional molecule in which the bonding to lithium is essentially ionic.",

author = "Andrzej Rajca and Andrew Streitwieser and Tolbert, {Laren M.}",

year = "1987",

month = mar,

day = "1",

doi = "10.1021/ja00240a031",

language = "English (US)",

volume = "109",

pages = "1790--1792",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Ab Initio Study of 2,3-Dilithiopropene

AU - Rajca, Andrzej

AU - Streitwieser, Andrew

AU - Tolbert, Laren M.

PY - 1987/3/1

Y1 - 1987/3/1

N2 - Two local minima and one transition structure have been found in the potential energy surface for 2,3-dilithiopropene with use of the RHF/3-21G level of theory. The relative energies and vibrational harmonic frequency calculations indicate a highly fluxional molecule in which the bonding to lithium is essentially ionic.

AB - Two local minima and one transition structure have been found in the potential energy surface for 2,3-dilithiopropene with use of the RHF/3-21G level of theory. The relative energies and vibrational harmonic frequency calculations indicate a highly fluxional molecule in which the bonding to lithium is essentially ionic.

UR - http://www.scopus.com/inward/record.url?scp=33845281131&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845281131&partnerID=8YFLogxK

U2 - 10.1021/ja00240a031

DO - 10.1021/ja00240a031

M3 - Article

AN - SCOPUS:33845281131

SN - 0002-7863

VL - 109

SP - 1790

EP - 1792

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 6

ER -

Ab Initio Study of 2,3-Dilithiopropene

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this