An extended scheme for calculation of atomic charges by the modified Sanderson method and application to some polycyclic organic molecules

Vijaya Patil, Murali Sastry

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Abstract

It has been demonstrated that the modified Sanderson formalism (MS) for calculation of atomic charge yields good correlation with C 1s core level shifts in organic molecules with carbon in the sp3 hybridized state (Sastry, J. Electron. Spectrosc., 85 (1997) 167) as well as in monocyclic aromatic molecules (Patil et al., J. Electron Spectrosc., 85 (1997) 249). In this communication, a reinterpretation of the MS method is presented which leads to an extension of the scheme enabling application to polycyclic molecules for the first time. A linear relationship is established between partial charges on carbon and C 1s core level shifts in some polycyclic organic molecules.

Original languageEnglish
Pages (from-to)17-22
Number of pages6
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume94
Issue number1-2
DOIs
Publication statusPublished - 30 Jun 1998
Externally publishedYes

Keywords

  • Atomic charges
  • C 1s core level shifts
  • Polycyclic organic molecules
  • Sanderson method

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