A theoretical study of some possible alkyllithium hexamers

Lawrence J. Kirschenbaum; James M. Howell; Eric L. Singman

doi:10.1007/BF02275452

A theoretical study of some possible alkyllithium hexamers

Lawrence J. Kirschenbaum, James M. Howell, Eric L. Singman

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

6 Scopus citations

Abstract

Using ab initio SCF calculations we optimized three possible structures of hexameric methyl-lithium each having a near octahedral geometry of lithium atoms with capping methyl groups. The isomer in which the vacant faces of the octahedron are trans to each other is the most stable. The alternative structure with the vacant faces in apical contact is 8.8 kcal/mol (6-31G*//4-31G) higher in energy while the edge contact isomer is 26.3 kcal/mol more energetic than the trans structure. The methyl groups were found not to be faced centered. These results are rationalized electrostatically.

Original language	English (US)
Pages (from-to)	79-83
Number of pages	5
Journal	Structural Chemistry
Volume	7
Issue number	1
DOIs	https://doi.org/10.1007/BF02275452
State	Published - Feb 1996
Externally published	Yes

Keywords

Agostic interaction
Alkyllithiums
Electrostatic interaction
Lithium hydride
Methyllithium

ASJC Scopus subject areas

Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/BF02275452

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title = "A theoretical study of some possible alkyllithium hexamers",

abstract = "Using ab initio SCF calculations we optimized three possible structures of hexameric methyl-lithium each having a near octahedral geometry of lithium atoms with capping methyl groups. The isomer in which the vacant faces of the octahedron are trans to each other is the most stable. The alternative structure with the vacant faces in apical contact is 8.8 kcal/mol (6-31G*//4-31G) higher in energy while the edge contact isomer is 26.3 kcal/mol more energetic than the trans structure. The methyl groups were found not to be faced centered. These results are rationalized electrostatically.",

keywords = "Agostic interaction, Alkyllithiums, Electrostatic interaction, Lithium hydride, Methyllithium",

author = "Kirschenbaum, {Lawrence J.} and Howell, {James M.} and Singman, {Eric L.}",

year = "1996",

month = feb,

doi = "10.1007/BF02275452",

language = "English (US)",

volume = "7",

pages = "79--83",

journal = "Structural Chemistry",

issn = "1040-0400",

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TY - JOUR

T1 - A theoretical study of some possible alkyllithium hexamers

AU - Kirschenbaum, Lawrence J.

AU - Howell, James M.

AU - Singman, Eric L.

PY - 1996/2

Y1 - 1996/2

N2 - Using ab initio SCF calculations we optimized three possible structures of hexameric methyl-lithium each having a near octahedral geometry of lithium atoms with capping methyl groups. The isomer in which the vacant faces of the octahedron are trans to each other is the most stable. The alternative structure with the vacant faces in apical contact is 8.8 kcal/mol (6-31G*//4-31G) higher in energy while the edge contact isomer is 26.3 kcal/mol more energetic than the trans structure. The methyl groups were found not to be faced centered. These results are rationalized electrostatically.

AB - Using ab initio SCF calculations we optimized three possible structures of hexameric methyl-lithium each having a near octahedral geometry of lithium atoms with capping methyl groups. The isomer in which the vacant faces of the octahedron are trans to each other is the most stable. The alternative structure with the vacant faces in apical contact is 8.8 kcal/mol (6-31G*//4-31G) higher in energy while the edge contact isomer is 26.3 kcal/mol more energetic than the trans structure. The methyl groups were found not to be faced centered. These results are rationalized electrostatically.

KW - Agostic interaction

KW - Alkyllithiums

KW - Electrostatic interaction

KW - Lithium hydride

KW - Methyllithium

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U2 - 10.1007/BF02275452

DO - 10.1007/BF02275452

M3 - Article

AN - SCOPUS:0343526096

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SP - 79

EP - 83

JO - Structural Chemistry

JF - Structural Chemistry

IS - 1

ER -

A theoretical study of some possible alkyllithium hexamers

Abstract

Keywords

ASJC Scopus subject areas

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