VIBRATIONAL STUDIES OF METHYL-DERIVATIVES OF MALONALDEHYDE - DETERMINATION OF A RELIABLE FORCE-FIELD FOR BETA-DICARBONYL COMPOUNDS

被引：58

作者：

CHIAVASSA, T ^{[1
]}

VERLAQUE, P ^{[1
]}

PIZZALA, L ^{[1
]}

ROUBIN, P ^{[1
]}

机构：

[1] UNIV PROVENCE,SERV SPECTROMETRIE IR-TF,P2IM LAB,CNRS,URA 773,F-13397 MARSEILLE 20,FRANCE

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1994年 / 50卷 / 02期

关键词：

D O I：

10.1016/0584-8539(94)80063-4

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The mid-infrared spectroscopy of methyl derivatives of malonaldehyde, acetylacetone and acetyl-acetaldehyde, isolated in argon and xenon matrices is investigated, leading to new data for the vibrational analysis of beta-dicarbonyl compounds. The experimental data are compared to force field calculations where the force constants are those obtained for malonaldehyde from local spin density calculations. The good agreement between experimental and calculated frequencies shows that this method correctly takes into account the electronic delocalization due to the hydrogen bonding and to the conjugation between the double bonds in the pseudo-cycle of such compounds.

引用

页码：343 / 351

页数：9

共 21 条

[1] ABINITIO CALCULATION OF VIBRATIONAL FORCE-FIELDS - DETERMINATION OF NONREDUNDANT SYMMETRY COORDINATES BY LEAST-SQUARE COMPONENT ANALYSIS [J].

ALLOUCHE, A ;

POURCIN, J .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (04) :571-580

[2]

ALLOUCHE A, 1993, QCPE B, V13, P3

[3] MICROWAVE SPECTROSCOPIC STUDY OF MALONALDEHYDE (3-HYDROXY-2-PROPENAL) .2. STRUCTURE, DIPOLE-MOMENT, AND TUNNELING [J].

BAUGHCUM, SL ;

DUERST, RW ;

ROWE, WF ;

SMITH, Z ;

WILSON, EB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (21) :6296-6303

[4] SYMMETRIES OF HYDROGEN-BONDED ENOL FORMS OF DIKETONES AS DETERMINED BY X-RAY PHOTOELECTRON-SPECTROSCOPY [J].

BROWN, RS ;

TSE, A ;

NAKASHIMA, T ;

HADDON, RC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (12) :3157-3162

[5] MOLECULAR-STRUCTURE OF ACETYLACETONE - A CRYSTALLOGRAPHIC DETERMINATION [J].

CAMERMAN, A ;

MASTROPAOLO, D ;

CAMERMAN, N .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (06) :1584-1586

[6] EXPERIMENTAL AND THEORETICAL-STUDIES OF MALONALDEHYDE - VIBRATIONAL ANALYSIS OF A STRONGLY INTRAMOLECULARLY HYDROGEN-BONDED COMPOUND [J].

CHIAVASSA, T ;

ROUBIN, P ;

PIZZALA, L ;

VERLAQUE, P ;

ALLOUCHE, A ;

MARINELLI, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (26) :10659-10665

[7]

Emsley J, 1984, STRUCTURE BONDING, V2

[8] MATRIX INDUCED LOCALIZATION OF PROTON TUNNELING IN MALONALDEHYDE [J].

FIRTH, DW ;

BARBARA, PF ;

TROMMSDORFF, HP .

CHEMICAL PHYSICS, 1989, 136 (02) :349-360

[9]

George W. O., 1968, J CHEM SOC B, P132, DOI 10.1039/J29680000132

[10]

HERZBERG G, 1945, MOL SPECTRA MOL STRU, V2, P192

← 1 2 3 →