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The iron-isotope fractionation dictated by the carboxylic functional: An ab-initio investigation

✍ Scribed by G. Ottonello; M. Vetuschi Zuccolini

Book ID
116503728
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
351 KB
Volume
72
Category
Article
ISSN
0016-7037

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The geometrical changes that take place after complexation of the carbonyl oxygen of 3halocyclohexanones with prototypical cations such as H + and Li + were calculated using ab initio MO methods at 6-31G level. The torsion angle changes interpret rationally the experimentally known axial preference