Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds.

@article{Jnsson2008MultivariateCA,
  title={Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds.},
  author={Stig J{\"o}nsson and Leif A. Eriksson and Bert van Bavel},
  journal={Analytica chimica acta},
  year={2008},
  volume={621 2},
  pages={155-62}
}
A multivariate model to characterise nitroaromatics and related compounds based on molecular descriptors was calculated. Descriptors were collected from literature and through empirical, semi-empirical and density functional theory-based calculations. Principal components were used to describe the distribution of the compounds in a multidimensional space… CONTINUE READING