Substituent effects in polarized phosphaalkenes: A theoretical study of aminocarbene-phosphinidene adducts

Gilles Frison; Alain Sevin

doi:10.1016/S0022-328X(01)01118-4

Substituent effects in polarized phosphaalkenes: A theoretical study of aminocarbene-phosphinidene adducts

Gilles Frison, Alain Sevin

Laboratoire de Chimie Théorique

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

Abstract

The effect of substituent has been theoretically explored in the case of polarized phosphaalkenes formed with an aminocarbene and a phosphinidene. The shape of the experimentally characterized structures has been explained in terms of electronic and steric effects. The balance between σ-donation and π-back-donation as a function of the substituent has been explored by the use of electron localization function (ELF) analysis and correlated with the bond dissociation energy and geometrical structure. The aromaticity of the carbene ring, obtained by NICS calculation, has been achieved.

Original language	English
Pages (from-to)	105-111
Number of pages	7
Journal	Journal of Organometallic Chemistry
Volume	643-644
DOIs	https://doi.org/10.1016/S0022-328X(01)01118-4
Publication status	Published - 1 Feb 2002
Externally published	Yes

Keywords

Aminocarbene complexes
Aromaticity
Bonding analysis
Density functional theory (DFT) calculation
Electron localization function (ELF)
Polarized phosphalkene

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10.1016/S0022-328X(01)01118-4

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title = "Substituent effects in polarized phosphaalkenes: A theoretical study of aminocarbene-phosphinidene adducts",

abstract = "The effect of substituent has been theoretically explored in the case of polarized phosphaalkenes formed with an aminocarbene and a phosphinidene. The shape of the experimentally characterized structures has been explained in terms of electronic and steric effects. The balance between σ-donation and π-back-donation as a function of the substituent has been explored by the use of electron localization function (ELF) analysis and correlated with the bond dissociation energy and geometrical structure. The aromaticity of the carbene ring, obtained by NICS calculation, has been achieved.",

keywords = "Aminocarbene complexes, Aromaticity, Bonding analysis, Density functional theory (DFT) calculation, Electron localization function (ELF), Polarized phosphalkene",

author = "Gilles Frison and Alain Sevin",

year = "2002",

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doi = "10.1016/S0022-328X(01)01118-4",

language = "English",

volume = "643-644",

pages = "105--111",

journal = "Journal of Organometallic Chemistry",

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TY - JOUR

T1 - Substituent effects in polarized phosphaalkenes

T2 - A theoretical study of aminocarbene-phosphinidene adducts

AU - Frison, Gilles

AU - Sevin, Alain

PY - 2002/2/1

Y1 - 2002/2/1

N2 - The effect of substituent has been theoretically explored in the case of polarized phosphaalkenes formed with an aminocarbene and a phosphinidene. The shape of the experimentally characterized structures has been explained in terms of electronic and steric effects. The balance between σ-donation and π-back-donation as a function of the substituent has been explored by the use of electron localization function (ELF) analysis and correlated with the bond dissociation energy and geometrical structure. The aromaticity of the carbene ring, obtained by NICS calculation, has been achieved.

AB - The effect of substituent has been theoretically explored in the case of polarized phosphaalkenes formed with an aminocarbene and a phosphinidene. The shape of the experimentally characterized structures has been explained in terms of electronic and steric effects. The balance between σ-donation and π-back-donation as a function of the substituent has been explored by the use of electron localization function (ELF) analysis and correlated with the bond dissociation energy and geometrical structure. The aromaticity of the carbene ring, obtained by NICS calculation, has been achieved.

KW - Aminocarbene complexes

KW - Aromaticity

KW - Bonding analysis

KW - Density functional theory (DFT) calculation

KW - Electron localization function (ELF)

KW - Polarized phosphalkene

U2 - 10.1016/S0022-328X(01)01118-4

DO - 10.1016/S0022-328X(01)01118-4

M3 - Article

AN - SCOPUS:0036471806

SN - 0022-328X

VL - 643-644

SP - 105

EP - 111

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

ER -

Substituent effects in polarized phosphaalkenes: A theoretical study of aminocarbene-phosphinidene adducts

Abstract

Keywords

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