INTERNAL AND EXTERNAL IMPLICATIONS OF THE STRUCTURE OF HYDROGEN-BONDED COMPLEXES .2. MNDO-PM3 STUDIES ON THE STRUCTURE OF THE 4-METHYLPYRIDINE COMPLEX WITH PENTACHLOROPHENOL

Authors
KOLL A MAJERZ I
Citation
A. Koll et I. Majerz, INTERNAL AND EXTERNAL IMPLICATIONS OF THE STRUCTURE OF HYDROGEN-BONDED COMPLEXES .2. MNDO-PM3 STUDIES ON THE STRUCTURE OF THE 4-METHYLPYRIDINE COMPLEX WITH PENTACHLOROPHENOL, Bulletin des Societes chimiques belges, 103(11), 1994, pp. 629-640
Citations number
30
Categorie Soggetti
Chemistry
Journal title
Bulletin des Societes chimiques belges → ACNP
ISSN journal
00379646
Volume
103
Issue
11
Year of publication
1994
Pages
629 - 640
Database
ISI
SICI code
0037-9646(1994)103:11<629:IAEIOT>2.0.ZU;2-8
Abstract
The structure of the complex of 4-methylpyridine with pentachloropheno l in the gas phase was determined by the MNDO-PM3 procedure and compar ed with the experimental crystallographic structure. The calculated po tential for internal rotation around the hydrogen bond axis predicts a free rotation in the gas phase and a large ability of the complex to adapt its shape to the requirements of the crystal packing. The influe nce of different internal and external factors on the structure of the studied complex is discussed.