Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p))

Authors
Morao, I Hillier, IH
Citation
I. Morao et Ih. Hillier, Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p)), TETRAHEDR L, 42(27), 2001, pp. 4429-4431
Citations number
14
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
TETRAHEDRON LETTERS
ISSN journal
00404039 → ACNP
Volume
42
Issue
27
Year of publication
2001
Pages
4429 - 4431
Database
ISI
SICI code
0040-4039(20010702)42:27<4429:MA(OMC>2.0.ZU;2-7
Abstract
Density Functional Theory (DFT) calculations show that there is a linear co rrelation between NICS values (aromaticity criterion) and experimental Hamm ett (Brown) constants (sigma (+)(p)), together with other computed paramete rs for p-substituted benzyl cations. (C) 2001 Elsevier Science Ltd. All rig hts reserved.