LCAO-MO-calculations on the enol form of acetylacetone and its metal complexes - LCAO-MO-studies on molecular structure III

被引：55

作者：

Schuster, Peter ^{[1
]}

机构：

[1] Max Planck Inst Phys Chem, Gottingen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 06期

关键词：

D O I：

10.1016/0009-2614(69)80159-4

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：

Energy surfaces describing the motion of the hydrogen bonded proton or the metal atom m the enol form of acetylacetone and its Li complex were calculated by a semiempirical LCAO-MO-SCF procedure for all valence electrons ( CNDO/2). CNDO/2 calculations on the structure of the Be complex of acetylacetone are presented as well. The conclusions drawn from the different energy surfaces and the calculated bond lengths are m good agreement with the available experimental data.

引用

页码：433 / 436

页数：4

共 7 条

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[6] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP
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[7] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS
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