Premium
Cover Image, Volume 119, Issue 1
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25842
Subject(s) - cover (algebra) , population , volume (thermodynamics) , statistical physics , computer science , chemistry , physics , thermodynamics , sociology , engineering , mechanical engineering , demography
Mesityl Oxide presents a syn/anti population ratio dependent on the solvent, being expected mostly in the syn‐form at low polarity and in the anti‐form in high polarity solvent. This conformational change was studied theoretically using the Configurational Bias Monte Carlo (CBMC) method and the Molecular Dynamics (MD) to sample the internal degrees of freedom in gas phase and in aqueous solution. Kaline Coutinho and colleagues in article e25688 show that due to a large conformational barrier between the conformations, MD cannot attain ergodicity and therefore samples the wrong population ratio, but the CBMC generates a population ratio consistent with the free energy differences. (DOI: 10.1002/qua.25688 )