๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Conformational analysis of bridged biphenyls and 2,2'-bipyridines. Empirical force field calculations (MM2-V4)

โœ Scribed by Jaime, Carlos; Font, Josep


Book ID
126265540
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
908 KB
Volume
55
Category
Article
ISSN
0022-3263

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Molecular mechanics (MM2) and conformati
โœ Berta Fernรกndez; Miguel A. Rรญos; Luรญs Carballeira ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 824 KB

A molecular mechanics force field was developed for systems bearing the N -C -0 unit on the basis of 6-31G\* and 4-21G %b initio" calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good

Vibrational analysis, conformational sta
โœ Tarek A. Mohamed; Mohamed M. Abo Aly ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 214 KB

## Abstract Six conformers are proposed for the __trans__,__trans__โ€2,4โ€hexadiene (TTHD) molecule. Utilizing the 6โ€“31G(d) and 6โ€“311 + G(d) basis sets at the levels of RHF, MP2 with full electron correlation and DFTโ€B3LYP, five conformers are found to be transition states, due to the calculated imag