✦ LIBER ✦

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

✍ Scribed by Fievez, Tim; Sablon, Nick; De Proft, Frank; Ayers, Paul W.; Geerlings, Paul

Book ID: 120159179
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 759 KB
Volume: 4
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct800027e

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The average local ionization energy and

The average local ionization energy and Fukui function of l-ascorbate, the local reactivity descriptors of antioxidant reactivity

✍ Jakobušić Brala, Cvijeta; Fabijanić, Ivana; Karković Marković, Ana; Pilepić, Vik 📂 Article 📅 2014 🏛 Elsevier 🌐 English ⚖ 983 KB

The Joint Use of Catastrophe Theory and

The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels−Alder Reaction between Ethylene and 1,3-Butadiene

✍ Berski, Slawomir; Andrés, Juan; Silvi, Bernard; Domingo, Luis R. 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 297 KB

Fast topological analysis of 2D and 3D g

Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF)

✍ Philippe Soler; Franck Fuster; Hilaire Chevreau 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB

## Abstract The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global

Comparison of the Electronic Structures

Comparison of the Electronic Structures of Imine and Hydrazone Side-Chain Functionalities with the Aid of 13 C and 15 N NMR Chemical Shifts and PM3 Calculations. The Influence of CN-Substitution on the Sensitivity to Aromatic Substitution

✍ Neuvonen, K.; Fülöp, F.; Neuvonen, H.; Koch, A.; Kleinpeter, E.; Pihlaja, K. 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 171 KB

Comparison of the Electronic Structures

Comparison of the Electronic Structures of Imine and Hydrazone Side-Chain Functionalities with the Aid of 13C and 15N NMR Chemical Shifts and PM3 Calculations. The Influence of C=N-Substitution on the Sensitivity to Aromatic Substitution.

✍ K. Neuvonen; F. Fueloep; H. Neuvonen; A. Koch; E. Kleinpeter; K. Pihlaja 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 57 KB