𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

✍ Scribed by Johann Gasteiger; Mario Marsili

Publisher
Elsevier Science
Year
1980
Tongue
French
Weight
878 KB
Volume
36
Category
Article
ISSN
0040-4020

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Determination of net atomic charges usin
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules
✍ Je Myung Park; Kyoung Tai No; Mu Shik Jhon; Harold A. Scheraga 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 852 KB

The net atomic charge parameters for halogen atoms and the atoms in aromatic molecules have been determined by the modified partial equalization of orbital electronegativity method. The same parameters are used for the halogen atoms both in aromatic and nonaromatic systems. The calculated dipole mom

Prediction of proton magnetic resonance
Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity
✍ Johann Gasteiger; Mario Marsili 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 756 KB

## Abstract Proton chemical shifts correlate linearly with charges on hydrogen obtained by a method for iterative partial equalization of orbital electronegativity. The compounds studied comprise a wide variety of classes of molecules; all points fall on a single correlation line, showing the gener