𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electrostatic interactions in host-guest complexes 2

✍ Scribed by H. Bruning; D. Feil

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
691 KB
Volume
12
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

In this article the quantum chemically calculated charge density distribution of 18-crown-6 and the K+ . . .l8-crown-6 complex are compared with the charge density distribution of smaller molecules and corresponding complexes which can be considered as fragments of the 18-crown-6 molecule. An analysis of the charge density distribution in terms of atomic charge distribution according to the stockholder recipe gives accurate rules for the transferability of the charge density distribution. This gives us the possibility to construct the charge density distribution of large molecules out of accurate large basis set results on small molecules.

📜 SIMILAR VOLUMES

NON-COVALENT INTERACTIONS IN HOST–GUEST
NON-COVALENT INTERACTIONS IN HOST–GUEST COMPLEXES WITH FLUORINATED PHENYL COMPOUNDS
✍ Xiao Fei; Yong-Zheng Hui; Volker Rüdiger; Hans–Jörg Schneider 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 133 KB

Complexation constants with the macrocyclic azoniacyclophane CP44 and phenyl guest compounds with at least four fluorine atoms or alternatively protons at the ring were obtained by NMR shift titrations in water. The fluorinated compounds show free energies of complexation which are smaller by ⌬⌬G =