O artigo capa da edição da International Journal of Quantum Chemistry de Janeiro de 2019, de autoria da professora do IFUSP Kaline Coutinho e do doutor Henrique Musseli Cezar recebeu o maior número de downloads da revista no último ano
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The solvent effect on the syn/anti population ratio of the mesityl oxide (MOx) was investigated using a new implementation of conformational bias Monte Carlo (CBMC) and molecular dynam- ics (MD) methods. It was observed by a previous theoretical work (Theor. Chem. Acc. (2012) 131:1214) that in gas-phase the MOx exists dominantly in syn-form and in aqueous solution in anti-form. The syn/anti free energy difference in the gas phase was used in the intramolecular parametrization and a rotational barrier of approximately 10 kcal mol−1 was found. Molecular systems with barriers of this order of magnitude have been studied by experimental techniques. Saiba mais abaixo...
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