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Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study

Piotr Kowalski ; Institute of Organic Chemistry and Technology. Cracow University of Technology, Warszawska 24, 31-155 Krakow, Poland
Jacek Korchowiec ; K. Gumiñski Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Krakow, Poland

Puni tekst: engleski, pdf (25 MB) str. 197-207 preuzimanja: 143* citiraj
APA 6th Edition
Kowalski, P. i Korchowiec, J. (1994). Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study. Croatica Chemica Acta, 67 (2), 197-207. Preuzeto s https://hrcak.srce.hr/136885
MLA 8th Edition
Kowalski, Piotr i Jacek Korchowiec. "Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study." Croatica Chemica Acta, vol. 67, br. 2, 1994, str. 197-207. https://hrcak.srce.hr/136885. Citirano 02.03.2021.
Chicago 17th Edition
Kowalski, Piotr i Jacek Korchowiec. "Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study." Croatica Chemica Acta 67, br. 2 (1994): 197-207. https://hrcak.srce.hr/136885
Harvard
Kowalski, P., i Korchowiec, J. (1994). 'Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study', Croatica Chemica Acta, 67(2), str. 197-207. Preuzeto s: https://hrcak.srce.hr/136885 (Datum pristupa: 02.03.2021.)
Vancouver
Kowalski P, Korchowiec J. Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study. Croatica Chemica Acta [Internet]. 1994 [pristupljeno 02.03.2021.];67(2):197-207. Dostupno na: https://hrcak.srce.hr/136885
IEEE
P. Kowalski i J. Korchowiec, "Electrophilic Benzylation of the Pyridine Ring; a Charge Sensitivity and MNDO Study", Croatica Chemica Acta, vol.67, br. 2, str. 197-207, 1994. [Online]. Dostupno na: https://hrcak.srce.hr/136885. [Citirano: 02.03.2021.]

Sažetak
The sensitivity of carbon and nitrogen atoms in two structures of 2- benzylaminopyridine (I,II) and its cations (III,IV) to an electrophilic agent attack were investigated in order to determine which are responsible for its 5-benzyl and AT-benzyl derivative formation in the reaction with benzyl cation. For predicting the most sensitive centres, net atomic charges and HOMO electron density plots were calculated by the MNDO-method, as well as the Fukui function (FF) indices and relaxed chemical potentials of atoms-in- molecules (AIM) within a charge sensitivity (CS) scheme. The analysis indicates that only in structures I and II the sensitivity of the carbon and nitrogen atoms explains the experimental facts. The analysis also shows that 2-benzylaminopyridine cations (m and IV) did not participate in the 5-benzyl and IV-benzyl derivatives of 2-benzylaminopyridine formation. Their presence in the reaction mixture influenced the formation and stabilization of the benzyl cation.

Hrčak ID: 136885

URI
https://hrcak.srce.hr/136885

Posjeta: 255 *