Bulk_Electronegativity_indexes_calc: Moleculors Molecular bulk indexes and Electronegativity...
In FedericoViv/Moleculors:

Description Usage Details Value Examples

This function define the molecular bulk of the selected molecule as the summatory of alpha, with alpha Z - Zv / Z * 1/ PN -1 where Z is the atomic number of the selected atom, Zv is the number of valence electrons and PN is the periodic number of the atom. The comparison of alpha summatory with a reference molecules without heteroatoms allows the calculation of two other indexes dalphaA = 'summatory alpha - summatory alpha reference' / Natoms without hydrogens This index gives informations about the presence of heteroatoms dalphaB = 'sumamtory alpha reference - summatory alpha' /Natoms without hydrogens This index gives a rough count of hydrogen bond acceptor atoms and polar surface areas.

1	Bulk_Electronegativity_indexes_calc()

This function defines also the electronegativity index and other correlated indexes. epsilon = - alpha + 0.3* Zv Electronegativity of each atoms epsilon1 = summatory epsilon / Nof atoms including hydrogens. A measure of electronegativity atoms count epsilon2 = summatory of epsilon excluding hydrogens / Nof atoms excluding hydrogens epsilon3 = summatory of epsilon reference / Nof reference atoms epsilon4 = summatory of epsilon of the saturated carbon skeleton /Nof atoms saturated carbon skeleton epsilon5 = summatory of epsilon excluding hydrogens + summatory of epsilon of hydrogens attached to heteroatoms / Nof atoms excluding hydrogens + Nof hydrogens attached to heteroatoms

DepsilonA =epsilon1 - epsilon3 measure of contribution of unsaturation and electronegative atom count DepsilonB = epsilon1 - epsilon4 measure of contribuion of unsaturation DepsilonC = epsilon3 - epsilon4 a measure of contribuion of electronegativity DepsilonD = epsilon2 - epsilon5 a measure of contribution of hydrogen-bond donor atoms

13 different indexes regarding: bulk and electronic distribution. Values are stored in Ouput_descp environment.