DFT studies of the conversion of four mesylate esters during reaction with ammonia

The energetics of the Menshutkin-like reaction between four mesylate derivatives and ammonia have been computed using B3LYP functional with the 6-31+G** basis set. Additionally, MPW1K/6-31+G** level calculations were carried out to estimate activation barrier heights in the gas phase. Solvent effect...

Descripción completa

Detalles Bibliográficos
Autores principales: Nowacki, Andrzej, Sikora, Karol, Dmochowska, Barbara, Wiśniewski, Andrzej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2013
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3713272/
https://www.ncbi.nlm.nih.gov/pubmed/23571822
http://dx.doi.org/10.1007/s00894-013-1835-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3713272/
https://www.ncbi.nlm.nih.gov/pubmed/23571822
http://dx.doi.org/10.1007/s00894-013-1835-7

Ejemplares similares