𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Correlation of Delocalization Indices and Current-Density Maps in Polycyclic Aromatic Hydrocarbons

✍ Scribed by Stijn Fias; Patrick W. Fowler; Juan Luis Delgado; Uwe Hahn; Patrick Bultinck


Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
323 KB
Volume
14
Category
Article
ISSN
0947-6539

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Multidimensionality of delocalization in
✍ Stijn Fias; Sofie Van Damme; Patrick Bultinck 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB

## Abstract The aromaticity and local‐aromaticity of a large set of polycyclic aromatic hydrocarbons (PAHs) is studied using multicenter delocalization indices from generalized population analysis and the popular nucleus independent chemical shift (NICS) index. A method for the fast computation of

Multidimensionality of delocalization in
✍ Stijn Fias; Sofie Van Damme; Patrick Bultinck 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 365 KB

## Abstract In a recent contribution, we examined the effect of 10‐ and 14‐center circuits on the nucleus‐independent chemical shifts NICSs using multicenter bond indices (MCBIs) (Fias et al., J Comput Chem 2008, 29, 358). In this study, the nonlocal contributions to the NICS are further investigat

Application of counter-current chromatog
✍ Xueli Cao; Chunlei Yang; Hairun Pei; Xinghong Li; Xiaobai Xu; Yoichiro Ito 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 261 KB

## Abstract Counter‐current chromatography (CCC) was investigated as a new sample pretreatment method for the determination of trace polycyclic aromatic hydrocarbons (PAHs) in water environmental samples. The experiment was performed with a non‐aqueous binary two‐phase solvent system composed of __