The role of electronic and steric factors in the fluorination of P(III) compounds by Ph3BiF2

Igor M. Rakov; Victor M. Anisimov; Sergei A. Lermontov

doi:10.1016/S0166-1280(97)00190-5

The role of electronic and steric factors in the fluorination of P(III) compounds by Ph₃BiF₂

Igor M. Rakov, Victor M. Anisimov, Sergei A. Lermontov

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

Abstract

The reactivity of P(III) compounds towards fluorination by Ph₃BiF₂ was studied from the viewpoint of frontier molecular orbital s theory. The highest occupied molecular orbital (HOMO) energies of phosphites and amidophosphites were calculated. A qualitative relationship between HOMO energy levels and reactivity was found. The difference in chemical behaviour of (Me₂N)₃P and (Et₂N)₃P was attributed to steric hindrance. · 1997 Elsevier Science B.V.

Original language	English (US)
Pages (from-to)	201-204
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	419
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(97)00190-5
State	Published - Dec 8 1997
Externally published	Yes

Keywords

AM1
Amidophosphite
Chemical reactivity
Fluorination
HOMO
Phosphite

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Online availability

10.1016/S0166-1280(97)00190-5

Library availability

Discover UIUC Full Text

Cite this

@article{1bfcf8159f964e04a55c14def93c70eb,

title = "The role of electronic and steric factors in the fluorination of P(III) compounds by Ph3BiF2",

abstract = "The reactivity of P(III) compounds towards fluorination by Ph3BiF2 was studied from the viewpoint of frontier molecular orbital s theory. The highest occupied molecular orbital (HOMO) energies of phosphites and amidophosphites were calculated. A qualitative relationship between HOMO energy levels and reactivity was found. The difference in chemical behaviour of (Me2N)3P and (Et2N)3P was attributed to steric hindrance. · 1997 Elsevier Science B.V.",

keywords = "AM1, Amidophosphite, Chemical reactivity, Fluorination, HOMO, Phosphite",

author = "Rakov, {Igor M.} and Anisimov, {Victor M.} and Lermontov, {Sergei A.}",

note = "Funding Information: We thank the Russian Foundation of Fundamental Investigation (Grant No. 94-03-08654) for support of this research. ",

year = "1997",

month = dec,

day = "8",

doi = "10.1016/S0166-1280(97)00190-5",

language = "English (US)",

volume = "419",

pages = "201--204",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier BV",

number = "1-3",

}

TY - JOUR

T1 - The role of electronic and steric factors in the fluorination of P(III) compounds by Ph3BiF2

AU - Rakov, Igor M.

AU - Anisimov, Victor M.

AU - Lermontov, Sergei A.

N1 - Funding Information: We thank the Russian Foundation of Fundamental Investigation (Grant No. 94-03-08654) for support of this research.

PY - 1997/12/8

Y1 - 1997/12/8

N2 - The reactivity of P(III) compounds towards fluorination by Ph3BiF2 was studied from the viewpoint of frontier molecular orbital s theory. The highest occupied molecular orbital (HOMO) energies of phosphites and amidophosphites were calculated. A qualitative relationship between HOMO energy levels and reactivity was found. The difference in chemical behaviour of (Me2N)3P and (Et2N)3P was attributed to steric hindrance. · 1997 Elsevier Science B.V.

AB - The reactivity of P(III) compounds towards fluorination by Ph3BiF2 was studied from the viewpoint of frontier molecular orbital s theory. The highest occupied molecular orbital (HOMO) energies of phosphites and amidophosphites were calculated. A qualitative relationship between HOMO energy levels and reactivity was found. The difference in chemical behaviour of (Me2N)3P and (Et2N)3P was attributed to steric hindrance. · 1997 Elsevier Science B.V.

KW - AM1

KW - Amidophosphite

KW - Chemical reactivity

KW - Fluorination

KW - HOMO

KW - Phosphite

UR - http://www.scopus.com/inward/record.url?scp=0347244254&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0347244254&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(97)00190-5

DO - 10.1016/S0166-1280(97)00190-5

M3 - Article

AN - SCOPUS:0347244254

SN - 2210-271X

VL - 419

SP - 201

EP - 204

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 1-3

ER -