Hi everyone, after reading through various threads regarding ways of deriving boron parameters, I'm quite confused about what kind of target data would be required if I simply wanted to derive parameters that would be adequate for simulating simple boronic acids, such as methylboronic and phenylboronic acids.

As far as I know, I would definitely need to reproduce
a) Crystal structure (Density?)
b) Heat of sublimation (or vaporization?)
c) Free energy of solvation

Are these correct? Also, how many different types of boronic acids should be paramterized, would just the two boronic acids that I'm interested in be sufficient as target data?




Last edited by jingjieyeo; 04/23/17 10:24 PM.