๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Use of AM1 and PM3 methods for the investigation of energies and structures of compounds O=PXYZ, S=PXYZ

โœ Scribed by A. A. Bliznyuk; A. A. Voityuk; A. A. Shcherbakov


Publisher
SP MAIK Nauka/Interperiodica
Year
1991
Tongue
English
Weight
147 KB
Volume
31
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Structural studies of aromatic amines an
โœ Douglas A. Smith; Charles W. Ulmer II; Matthew J. Gilbert ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 889 KB

The ability of the MNDO, AM1, and PM3 semiempirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results. AM1 consistently gives the best agreement. We have therefore reexamined the DNA intercalating

The structures of monensin A derivatives
โœ Piotr Przybylski; Adam Huczyล„ski; Bogumil Brzezinski ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 825 KB

The structures and the crystallographic data for monensin and its complexes with Na + , K + and Ag + cations have been compared with the parameters calculated by the PM5, PM3 and AM1d semiempirical methods. It is demonstrated that the PM5 calculations are effective for the visualisation of the proba

Oxidation Products of Organic Trisulfane
โœ Prof. Dr. Ralf Steudel; Dr. Yana Drozdova ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 898 KB

Ab initio MO calculations (MP2/6-311 G\*\*//HF/6-311 G\*\*) have been performed for several isomers (including rotamers) of Me,S,O and Me,S,O,. MeS(0)SSMe exists as five ro- tamers; the most stable form (la) has a helical backbone CSSSC with S-S bond lengths of 206.0 (S"S") and 212.4 pm (S"S"'). The