The Chemical Bond in Carbonyl and Sulfinyl Groups Studied by Soft X-ray Spectroscopy and ab Initio Calculations

被引：14

作者：

Atak, Kaan ^{[1
]}

Engel, Nicholas ^{[1
]}

Lange, Kathrin M. ^{[1
]}

Golnak, Ronny ^{[1
]}

Gotz, Malte ^{[1
]}

Soldatov, Mikhail ^{[1
,5
]}

Rubensson, Jan-Erik ^{[3
]}

Kosugi, Nobuhiro ^{[4
]}

Aziz, Emad F. ^{[1
,2
]}

机构：

[1] Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany

[2] Free Univ Berlin, FB Phys, D-14159 Berlin, Germany

[3] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

[4] Natl Inst Nat Sci, Inst Mol Sci, Okazaki, Aichi 4448585, Japan

[5] So Fed Univ, Res Ctr Nanoscale Struct Matter, Rostov Na Donu 344090, Russia

来源：

CHEMPHYSCHEM | 2012年 / 13卷 / 13期

基金：

欧洲研究理事会;

关键词：

ab initio calculations; acetone; chemical bond; dimethyl sulfoxide; X-ray spectroscopy; DIMETHYL-SULFOXIDE; ELECTRONIC-STRUCTURE; ACETONE; SIMULATION; EXCITATION; MOLECULES; MIXTURES; SPECTRUM; WATER; ABSORPTION;

D O I：

10.1002/cphc.201200314

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：3106 / 3111

页数：6

共 43 条

[1] THE MOLECULAR STRUCTURE OF ACETONE [J].

ALLEN, PW ;

BOWEN, HJM ;

SUTTON, LE ;

BASTIANSEN, O .

TRANSACTIONS OF THE FARADAY SOCIETY, 1952, 48 (11) :991-995

[2]

[Anonymous], ANGEW CHEM

[3] Interaction between liquid water and hydroxide revealed by core-hole de-excitation [J].

Aziz, Emad F. ;

Ottosson, Niklas ;

Faubel, Manfred ;

Hertel, Ingolf V. ;

Winter, Bernd .

NATURE, 2008, 455 (7209) :89-91

[4] Dimethyl sulfide and dimethyl sulfoxide and their oxidation in the atmosphere [J].

Barnes, I ;

Hjorth, J ;

Mihalopoulos, N .

CHEMICAL REVIEWS, 2006, 106 (03) :940-975

[5] Why are dimethyl sulfoxide and dimethyl sulfone such good solvents? [J].

Clark, Timothy ;

Murray, Jane S. ;

Lane, Pat ;

Politzer, Peter .

JOURNAL OF MOLECULAR MODELING, 2008, 14 (08) :689-697

[6] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .21. ROTATIONAL POTENTIALS FOR GEMINAL METHYL-GROUPS [J].

CREMER, D ;

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (22) :6900-6903

[7] ROLE OF 3D-ORBITALS IN PI-BONDS BETWEEN .A. SIICON, PHOSPHORUS, SULPHUR, OR CHLORINE AND .B. OXYGEN OR NITROGEN [J].

CRUICKSHANK, D .

JOURNAL OF THE CHEMICAL SOCIETY, 1961, (DEC) :5486-&

[8] SHAPE RESONANCES IN K-SHELL PHOTOIONIZATION OF DIATOMIC-MOLECULES [J].

DEHMER, JL ;

DILL, D .

PHYSICAL REVIEW LETTERS, 1975, 35 (04) :213-215

[9] AN ELECTRON-IMPACT INVESTIGATION OF THE 3P-RYDBERG TRANSITIONS OF ACETONE [J].

DOERING, JP ;

MCDIARMID, R .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1838-1844

[10]

DREIZLER H, 1964, Z NATURFORSCH PT A, VA 19, P512

← 1 2 3 4 5 →