The stability of a bis-pyramidal D4h structure for the fulvalene dication

Robert M. Moriarty; Lian S. John; Bruce A. Luxon

doi:10.1016/S0040-4039(00)86386-8

The stability of a bis-pyramidal D_4h structure for the fulvalene dication

Robert M. Moriarty
, Lian S. John
, Bruce A. Luxon

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

5 Scopus citations

Abstract

STO-3G calculations show that the D_2h structure of the fulvalene dication 4 is an energy minimum with respect to this constraint lying some 21 kcal/mole above the singlet D_2h (3) structure with both being less stable than triplet D_2h (3). Analogies are drawn with organometallics.

Original language	English (US)
Pages (from-to)	1139-1142
Number of pages	4
Journal	Tetrahedron Letters
Volume	24
Issue number	11
DOIs	https://doi.org/10.1016/S0040-4039(00)86386-8
State	Published - 1983
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Drug Discovery
Organic Chemistry

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10.1016/S0040-4039(00)86386-8

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title = "The stability of a bis-pyramidal D4h structure for the fulvalene dication",

abstract = "STO-3G calculations show that the D2h structure of the fulvalene dication 4 is an energy minimum with respect to this constraint lying some 21 kcal/mole above the singlet D2h (3) structure with both being less stable than triplet D2h (3). Analogies are drawn with organometallics.",

author = "Moriarty, \{Robert M.\} and John, \{Lian S.\} and \{A. Luxon\}, Bruce",

year = "1983",

doi = "10.1016/S0040-4039(00)86386-8",

language = "English (US)",

volume = "24",

pages = "1139--1142",

journal = "Tetrahedron Letters",

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T1 - The stability of a bis-pyramidal D4h structure for the fulvalene dication

AU - Moriarty, Robert M.

AU - John, Lian S.

AU - A. Luxon, Bruce

PY - 1983

Y1 - 1983

N2 - STO-3G calculations show that the D2h structure of the fulvalene dication 4 is an energy minimum with respect to this constraint lying some 21 kcal/mole above the singlet D2h (3) structure with both being less stable than triplet D2h (3). Analogies are drawn with organometallics.

AB - STO-3G calculations show that the D2h structure of the fulvalene dication 4 is an energy minimum with respect to this constraint lying some 21 kcal/mole above the singlet D2h (3) structure with both being less stable than triplet D2h (3). Analogies are drawn with organometallics.

UR - https://www.scopus.com/pages/publications/23944482281

UR - https://www.scopus.com/pages/publications/23944482281#tab=citedBy

U2 - 10.1016/S0040-4039(00)86386-8

DO - 10.1016/S0040-4039(00)86386-8

M3 - Article

AN - SCOPUS:23944482281

SN - 0040-4039

VL - 24

SP - 1139

EP - 1142

JO - Tetrahedron Letters

JF - Tetrahedron Letters

IS - 11

ER -

The stability of a bis-pyramidal D_4h structure for the fulvalene dication

Abstract

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