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PCILO Calculations on charge transfer complexes

✍ Scribed by R. Lochmann; H.-J. Hofmann

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
357 KB
Volume
11
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The equilibrium distances of the complex components and the stabilization energies were calculated for the molecular complexes ethylene–fluorine, ethylene–chlorine, tetracyanoethylene–benzene, tetracyanoethylene–durene, and quinone–hydroquinone using the PCILO method. The results are compared with the experimental values and the theoretical predictions of the CNDO/2 method.

📜 SIMILAR VOLUMES

PCILO calculations on hydrogen bonded co
PCILO calculations on hydrogen bonded complexes
✍ R. Lochmann 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 472 KB

## Abstract The PCILO method was used to study systematically systems with the following types of intermolecular hydrogen bonds: . In all cases the PCILO method gives a correct description of the stabilization energies in a good agreement with reliable __ab initio__ results. The PCILO calculated eq

PCILO calculations on hydrogen bonded co
PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms
✍ Th. Weller 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 310 KB

## Abstract The PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…︁HS, S…︁HS, N…︁HCl, Cl…︁HF, Cl…︁HCl, P…︁HN, P…︁HP, P…︁HF, S…︁HF. In all the cases calculated, the PCILO method yields an accurate qualitative descri