Electronegativities

Is it possible with jchem / cxcalc to get the sigma electronegativities and pi electronegativities calculated by the Gasteiger/Marsili method in addition to sigma and pi charges?

Hi,





This parameter is calculated, of course, but not public. I will make a public function for obtaining this parameter. It will available in the next release.





Jozsi

Thanks!





When will there be a new release?





What is the scope of the charges and electronegativities, i.e. for which elements and hybridizations is the method parameterized?





Would it be possible to get bond polarity (the amount of charge shifted across a bond in all iterations)?





jasousa

Hi,








New release will be on the next week.


Main group elements , metals and transition metals are parametrized.


I think you can calculate bond polarity from the electronegativity difference of atoms of a given bond.








Jozsi