ISSN:
1434-193X
Keywords:
Pyramidalization
;
Ab initio calculations
;
DFT calculations
;
Pyrolysis
;
Photoelectron spectroscopy
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Structural and photoelectron spectroscopic (PES) features of 7,7′-dioxa analogs of syn- (syn-2) and anti-sesquinor-bornenes (anti-2) are investigated. It is shown that the B3LYP-6-31G* and B3PW91/6-31G* DFT methods are well-suited for studying the geometrical properties of large organic molecules containing nonplanar double bonds, as is evident from comparisons with MP2/6-31G* results and the available neutron diffraction and X-ray data. It is also shown that the anti isomer is less stable than the syn isomer of 2, in accordance with the stability ordering of syn-1 and anti-1. Finally, PES evidence for the formation of anti-2 upon pyrolytic decomposition of the corresponding β-lactone is given and discussed.
Type of Medium:
Electronic Resource
