Dual Bifunctional Catalysis and the a-Effect in the Reaction of Hydroxylamine with Phenylacetate
نویسندگان
چکیده
A reação da hidroxilamina com acetato de fenila foi investigada teoricamente para se obter uma melhor compreensão do efeito alfa nas reações de nucleófilos neutros. Os cálculos foram feitos em nível B3LYP/6-311+G(2df,2p)//HF/6-31G(d) incluindo o solvente (água) em nível PCM/HF/6-31G(d). Os resultados mostram que um ataque direto da hidroxilamina leva a uma barreira de energia livre de ativação DG muito alta, em torno de 50 kcal mol. Uma segunda molécula de hidroxilamina pode catalisar o processo através de catálise bifuncional usando ambos os grupos NH2 e OH simultaneamente. Esta catálise bifuncional reduz o DG para 19 kcal mol e é capaz de explicar a relação de produtos cinético e termodinâmico observada experimentalmente.
منابع مشابه
Spotlight- Hydroxylamine-O-sulfonic acid: As a dual role reagent
Meysam Yarie was born in 1987 in Malayer, Hamedan, Iran. He received his B.Sc. in Applied Chemistry (2010) from Malek-Ashtar University of Technology and M.Sc. in Organic Chemistry (2012) from Kurdistan University under the supervision of Dr. Kamal Amani. He is currently working towards his Ph.D. under the supervision of Professor Mohammad Ali Zolfigol. His research interest is catalysis, inclu...
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Meysam Yarie was born in 1987 in Malayer, Hamedan, Iran. He received his B.Sc. in Applied Chemistry (2010) from Malek-Ashtar University of Technology and M.Sc. in Organic Chemistry (2012) from Kurdistan University under the supervision of Dr. Kamal Amani. He is currently working towards his Ph.D. under the supervision of Professor Mohammad Ali Zolfigol. His research interest is catalysis, inclu...
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