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.

引用

收藏

页码：423 / 428

页数：6

相关论文

共 34 条

[21] ROTOTRANSLATIONAL SUM-RULES FOR GEOMETRICAL DERIVATIVES OF EXPECTATION VALUES [J].

LAZZERETTI, P .

CHEMICAL PHYSICS LETTERS, 1989, 160 (01) :49-54

[22] THEORETICAL-STUDIES ON THE BENZENE MOLECULE - MAGNETIC-SUSCEPTIBILITY AND NUCLEAR SHIELDING CONSTANTS [J].

LAZZERETTI, P ;

ZANASI, R .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (10) :5019-5027

[23] PERTURBED HARTREE-FOCK CALCULATIONS - ELECTRIC AND MAGNETIC-PROPERTIES OF WATER IN STATIC FIELDS [J].

LAZZERETTI, P ;

ZANASI, R .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (04) :1523-1530

[24] NUCLEAR MAGNETIC SHIELDING IN CYCLOPROPANE AND CYCLOPROPENYL CATION [J].

LAZZERETTI, P ;

ROSSI, E ;

ZANASI, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (01) :12-15

[25]

LIPSCOMB WN, 1966, ADV MAGNETIC RESONAN

[26] STRUCTURE OF ACETYLACETONE BY ELECTRON DIFFRACTION [J].

LOWREY, AH ;

GEORGE, C ;

DANTONIO, P ;

KARLE, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6399-&

[27]

MASON R, 1986, 9TH M INT SOC MAGN R, P60

[28]

NETO CC, UNPUB

[29] PHOTOELECTRON-SPECTRUM OF MALONALDEHYDE [J].

NISHIJIMA, C ;

NAKAYAMA, H ;

KOBAYASHI, T ;

YOKOTA, K .

CHEMISTRY LETTERS, 1975, (01) :5-8

[30] NMR SPECTRA OF INTRAMOLECULARLY HYDROGEN-BONDED COMPOUNDS .I. BETA-DIKETONES OMICRON-HYDROXYALDEHYDES AND OMICRON-HYDROXYKETONES [J].

NONHEBEL, DC .

TETRAHEDRON, 1968, 24 (04) :1869-&

← 1 2 3 4 →