Palavras-chave
NBO
Computational chemistry
Physical organic chemistry
Computational chemistry
Physical organic chemistry
Como Citar
PISCELLI, Bruno; CORMANICH, Rodrigo. The origin of the barrier of rotation of alpha carbonyl methyl groups. Revista dos Trabalhos de Iniciação Científica da UNICAMP, Campinas, SP, n. 27, p. 1–1, 2019. DOI: 10.20396/revpibic2720191859. Disponível em: https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/1859. Acesso em: 18 mar. 2026.
Resumo
The knowledge about the effects that rule internal rotation of methyl groups is the key in understanding physical chemistry properties and reactivity of molecules. Using this as motivation, different substituted acetyl groups were studied with NBO theory and the effects that govern conformational preferences calculated by computational methods.
Referências
T. K. Brunck and F. Weinhold, J. Am. Chem. Soc., , DOI:10.1021/ja00501a009.
G. J. Karabatsos and N. Hsi, J. Am. Chem. Soc., 1965, 87, 2864–2870.
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