http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47763
DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behaviour of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate (Articolo in rivista)
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- Label
- DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behaviour of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate (Articolo in rivista) (literal)
- Anno
- 2006-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1002/chem.200500739 (literal)
- Alternative label
Ponti A., Molteni G. (2006)
DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behaviour of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate
in Chemistry - A European Journal
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Ponti A., Molteni G. (literal)
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- [a] Dr. A. Ponti
Consiglio Nazionale delle Ricerche
Istituto di Scienze e Tecnologie Molecolari
via Golgi 19, 20133 Milano (Italy)
Fax: (+39) 02-5031-4300
E-mail: alessandro.ponti@istm.cnr.it
[b] Dr. G. Molteni
UniversitF degli Studi di Milano,
Dipartimento di Chimica Organica e Industriale
via Venezian 21, 20133 Milano (Italy)
[**] HSAB=hard-soft acid-base principle (literal)
- Titolo
- DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behaviour of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate (literal)
- Abstract
- The regioselectivity of 1,3-dipolar cycloadditions between (4-substituted)benzonitrile oxides and methyl propiolate cannot be rationalized on the basis of the electron demand of the reactants or frontier molecular-orbital theory. To this problem, we have applied a quantitative formulation of the hard-soft acid-base principle developed within the density functional theory. Global and local reactivity indices were computed at B3LYP/6-311+G(d,p) level. The details of charge transfer upon the reactive encounter have been elucidated, and the computed regioselectivity has been shown to be in good agreement with experimental data. (literal)
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