The chemical bond in carbonyl and sulfinyl groups studied by soft X-ray spectroscopy and ab initio calculations

Kaan Atak; Nicholas Engel; Kathrin M. Lange; Ronny Golnak; Malte Gotz; Mikhail Soldatov; Jan Erik Rubensson; Nobuhiro Kosugi; Emad F. Aziz

doi:10.1002/cphc.201200314

The chemical bond in carbonyl and sulfinyl groups studied by soft X-ray spectroscopy and ab initio calculations

Kaan Atak, Nicholas Engel, Kathrin M. Lange, Ronny Golnak, Malte Gotz, Mikhail Soldatov, Jan Erik Rubensson, Nobuhiro Kosugi, Emad F. Aziz

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

13 Scopus citations

Abstract

The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristica-together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substancea-makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.

Original language	English
Pages (from-to)	3106-3111
Number of pages	6
Journal	ChemPhysChem
Volume	13
Issue number	13
DOIs	https://doi.org/10.1002/cphc.201200314
State	Published - 17 Sep 2012
Externally published	Yes

Keywords

X-ray spectroscopy
ab initio calculations
acetone
chemical bond
dimethyl sulfoxide

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title = "The chemical bond in carbonyl and sulfinyl groups studied by soft X-ray spectroscopy and ab initio calculations",

abstract = "The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristica-together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substancea-makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.",

keywords = "X-ray spectroscopy, ab initio calculations, acetone, chemical bond, dimethyl sulfoxide",

author = "Kaan Atak and Nicholas Engel and Lange, {Kathrin M.} and Ronny Golnak and Malte Gotz and Mikhail Soldatov and Rubensson, {Jan Erik} and Nobuhiro Kosugi and Aziz, {Emad F.}",

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T1 - The chemical bond in carbonyl and sulfinyl groups studied by soft X-ray spectroscopy and ab initio calculations

AU - Atak, Kaan

AU - Engel, Nicholas

AU - Lange, Kathrin M.

AU - Golnak, Ronny

AU - Gotz, Malte

AU - Soldatov, Mikhail

AU - Rubensson, Jan Erik

AU - Kosugi, Nobuhiro

AU - Aziz, Emad F.

PY - 2012/9/17

Y1 - 2012/9/17

N2 - The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristica-together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substancea-makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.

AB - The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristica-together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substancea-makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.

KW - X-ray spectroscopy

KW - ab initio calculations

KW - acetone

KW - chemical bond

KW - dimethyl sulfoxide

UR - http://www.scopus.com/inward/record.url?scp=84866137953&partnerID=8YFLogxK

U2 - 10.1002/cphc.201200314

DO - 10.1002/cphc.201200314

M3 - Article

AN - SCOPUS:84866137953

SN - 1439-4235

VL - 13

SP - 3106

EP - 3111

JO - ChemPhysChem

JF - ChemPhysChem

IS - 13

ER -

The chemical bond in carbonyl and sulfinyl groups studied by soft X-ray spectroscopy and ab initio calculations

Abstract

Keywords

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