Structure and conformational equilibrium in substituted [(η<sup>4</sup>-butadiene)Fe(CO)<inf>3</inf>] complexes: A density functional study

Òscar González-Blanco; Vicenç Branchadell; René Grée

doi:10.1002/(SICI)1521-3765(19990604)5:6<1722::AID-CHEM1722>3.0.CO;2-U

Structure and conformational equilibrium in substituted [(η<sup>4</sup>-butadiene)Fe(CO)<inf>3</inf>] complexes: A density functional study

Òscar González-Blanco, Vicenç Branchadell, René Grée

Department of Chemistry

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

14 Citations (Scopus)

Abstract

The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.

Original language	English
Pages (from-to)	1722-1727
Journal	Chemistry - A European Journal
Volume	5
Issue number	6
DOIs	https://doi.org/10.1002/(SICI)1521-3765(19990604)5:6<1722::AID-CHEM1722>3.0.CO;2-U
Publication status	Published - 1 Jan 1999

Keywords

Asymmetric synthesis
Conformation analysis
Density functional calculations
Iron
Nucleophilic additions

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10.1002/(SICI)1521-3765(19990604)5:6<1722::AID-CHEM1722>3.0.CO;2-U

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title = "Structure and conformational equilibrium in substituted [(η4-butadiene)Fe(CO)3] complexes: A density functional study",

abstract = "The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.",

keywords = "Asymmetric synthesis, Conformation analysis, Density functional calculations, Iron, Nucleophilic additions",

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year = "1999",

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T1 - Structure and conformational equilibrium in substituted [(η4-butadiene)Fe(CO)3] complexes: A density functional study

AU - González-Blanco, Òscar

AU - Branchadell, Vicenç

AU - Grée, René

PY - 1999/1/1

Y1 - 1999/1/1

N2 - The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.

AB - The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.

KW - Asymmetric synthesis

KW - Conformation analysis

KW - Density functional calculations

KW - Iron

KW - Nucleophilic additions

U2 - 10.1002/(SICI)1521-3765(19990604)5:6<1722::AID-CHEM1722>3.0.CO;2-U

DO - 10.1002/(SICI)1521-3765(19990604)5:6<1722::AID-CHEM1722>3.0.CO;2-U

M3 - Article

VL - 5

SP - 1722

EP - 1727

IS - 6

ER -

Structure and conformational equilibrium in substituted [(η<sup>4</sup>-butadiene)Fe(CO)<inf>3</inf>] complexes: A density functional study

Abstract

Keywords

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