TY - JOUR
T1 - An extended scheme for calculation of atomic charges by the modified Sanderson method and application to some polycyclic organic molecules
AU - Patil, Vijaya
AU - Sastry, Murali
PY - 1998/6/30
Y1 - 1998/6/30
N2 - 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.
AB - 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.
KW - Atomic charges
KW - C 1s core level shifts
KW - Polycyclic organic molecules
KW - Sanderson method
UR - http://www.scopus.com/inward/record.url?scp=0343266712&partnerID=8YFLogxK
U2 - 10.1016/s0368-2048(98)00146-7
DO - 10.1016/s0368-2048(98)00146-7
M3 - Article
AN - SCOPUS:0343266712
VL - 94
SP - 17
EP - 22
JO - Journal of Electron Spectroscopy and Related Phenomena
JF - Journal of Electron Spectroscopy and Related Phenomena
SN - 0368-2048
IS - 1-2
ER -