𝔖 Bobbio Scriptorium
✦   LIBER   ✦

NMR spectroscopic and ab initio MO study of sterically hindered 2,3-disubstituted quinoxalines

✍ Scribed by E. Kleinpeter; L. Hilfert; A. Koch

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
106 KB
Volume
12
Category
Article
ISSN
0894-3230

No coin nor oath required. For personal study only.

✦ Synopsis

A number of quinoxalines substituted in position 2 with the p-electron excess 2'-benzo[b]furanyl substituent were studied with respect to the sterically/electronically restricted rotation about the C(2)-C(2') bond by 13 C and 15 N chemical shifts (both experimental and calculated by the GIAO method) and ab initio MO calculations. Both the barriers to rotation and the preferred ground-state conformers were obtained, which proved strongly dependent on steric hindrance and the balance of p-electron deficiency p-electron excess of the heterocyclic systems involved.

πŸ“œ SIMILAR VOLUMES

An ab initio MO Study of the Gas-Phase R
An ab initio MO Study of the Gas-Phase Reactions 2 SF2 β†’ FSβˆ’SF3 β†’ S=SF4 βˆ’ Molecular Structures, Reaction Enthalpies and Activation Energies
✍ Yana Steudel; Ralf Steudel; MingΒ Wah Wong; Dieter Lentz πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 123 KB πŸ‘ 2 views

High level ab initio MO calculations at the G3(MP2) level of theory were employed to study the molecular structures of SF 2 , FSSF 3 , and SSF 4 , as well as the dimerization of gaseous SF 2 to FSSF 3 and the isomerization of FSSF 3 to SSF 4 . The dimerization of SF 2 was calculated to be an exother