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

✍ Scribed by Peter Schuster

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 295 KB
Volume: 3
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)80159-4

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✦ Synopsis

Energy surfaces descrlbmg

the motion of the hydrogen bonded proton or the metal atom m the en01 form of acetylacetone and its Li complex were calculated by a semtemptrical LCAO-MO-SCF procedure for all valence electrons (CNDO/B).

CNDO/Z calculattons on the structure of the Be complex of aceeylacetone are presented as well. The conclusions drawn from the different energy nurfaces and the calculated bond lengths are m good agreement unth the available expertmental data.

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