ABINITIO MAGNETIC SHIELDING TENSORS OF MALONALDEHYDE

被引：5

作者：

CRAW, JS

NASCIMENTO, MAC

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 168卷 / 05期

关键词：

D O I：

10.1016/0009-2614(90)85139-4

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 magnetic shielding tensors of the hydroxyl proton and the carbon atoms are reported for the enolic form of malonaldehyde, β-hydroxyacrolein. The gauge invariance of the basis set is examined by the use of the Arrighini-Maestro-Moccia tensors. Good invariance is found for the carbon atoms. The shielding tensors are broken down into orbital contributions, and it is seen that there is very little π circulation to account for the downfield shift of the enolic proton. © 1990.

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页码：423 / 428

页数：6

相关论文

共 34 条

[1] STRUCTURES OF ACETYLACETONE, TRIFLUOROACETYLACETONE AND TRIFLUOROACETONE [J].

ANDREASSEN, AL ;

BAUER, SH .

JOURNAL OF MOLECULAR STRUCTURE, 1972, 12 (03) :381-+

[2] MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .2. PROTON MAGNETIC SHIELDING CONSTANTS IN H2O, NH3, CH4, AND CH3F [J].

ARRIGHINI, GP ;

MAESTRO, M ;

MOCCIA, R .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6411-+

[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] STRUCTURE AND TUNNELING DYNAMICS OF MALONALDEHYDE - A THEORETICAL-STUDY [J].

BICERANO, J ;

SCHAEFER, HF ;

MILLER, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (09) :2550-2553

[5] VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES FOR MALONALDEHYDE - A POST-HARTREE-FOCK THEORETICAL-STUDY [J].

BINKLEY, JS ;

FRISCH, MJ ;

SCHAEFER, HF .

CHEMICAL PHYSICS LETTERS, 1986, 126 (01) :1-6

[6]

BOOMA WJ, 1978, INT J QUANTUM CHEM, V14, P767

[7] 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

[8] KETO-ENOL TAUTOMERISM IN BETA DICARBONYLS STUDIED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY .1. PROTON CHEMICAL SHIFTS + EQUILIBRIUM CONSTANTS OF PURE COMPOUNDS [J].

BURDETT, JL ;

ROGERS, MT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1964, 86 (11) :2105-&

[9]

CRAW JS, IN PRESS

[10]

CRAW JS, UNPUB

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