AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES / J. Chem. Inf. Comput. Sci.
- Authors
- Publication Date
- Jan 01, 1995
- Source
- Institutional Repository of Institute of Process Engineering, CAS (IPE-IR）
- Keywords
- License
- Unknown
- External links
Abstract
A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments. / A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.
