MNDO and MINDO/3 study of the reactivity of 3-pyrrolin-2-one tautomers and derivatives |
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| Authors: | Josep M Rib Asuncin Valls |
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| Institution: | Josep M. Ribó,Asunción Vallés |
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| Abstract: | MINDO/3 and MNDO methods have been applied to the study of the reactivity of 3-pyrrolin-2-one tautomers and derivatives. The different parameters that can influence the reactivity from the frontier molecular orbital point of view (atomic charge distribution, frontier orbital energy and frontier orbital reactivity indices) are compared and evaluated with respect to the experimental reactivity already known. |
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