Why tert-butyl alcohol associates in aqueous solution but trimethylamine-N-oxide does not.

@article{Paul2006WhyTA,
  title={Why tert-butyl alcohol associates in aqueous solution but trimethylamine-N-oxide does not.},
  author={Sandip Paul and G. N. Patey},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 21},
  pages={10514-8}
}
In dilute aqueous solution, tert-butyl alcohol (TBA) tends to aggregate but trimethylamine-N-oxide (TMAO) does not. Given that both molecules have very similar geometry with hydrophobic and hydrophilic groups, it is interesting to ask why they behave so differently in aqueous solution. To explore this question, we use molecular dynamics simulations to study… CONTINUE READING