TY - JOUR
T1 - On the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds
AU - Fernandez, Alvaro
AU - Rincon, Luis
AU - Almeida, Rafael
PY - 2009/10/15
Y1 - 2009/10/15
N2 - In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, hetero and charged rings, we explore the correlations between two aromaticity indexes. One of these indexes is based on the bifurcation values of the σ and π electron localization function (ELF), while the other one is the nuclear independent chemical shift (NICS). We observe that the quality of the possible correlations between these two kinds of indexes strongly depends on the kind of rings and on the particular indexes that are considered.
AB - In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, hetero and charged rings, we explore the correlations between two aromaticity indexes. One of these indexes is based on the bifurcation values of the σ and π electron localization function (ELF), while the other one is the nuclear independent chemical shift (NICS). We observe that the quality of the possible correlations between these two kinds of indexes strongly depends on the kind of rings and on the particular indexes that are considered.
KW - Aromaticity
KW - Density functional calculations
KW - Electron localization function
KW - Nuclear independent chemical shift
UR - http://www.scopus.com/inward/record.url?scp=68949170787&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2009.07.007
DO - 10.1016/j.theochem.2009.07.007
M3 - Artículo
AN - SCOPUS:68949170787
SN - 0166-1280
VL - 911
SP - 118
EP - 123
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -