CONFORMATIONAL-CHANGES BY RING PUCKERING AND INVERSION IN 1,3,2-DIOXAPHOSPHOLENEстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:The optimized geometric parameters for 1,3,2-dioxaphospholene, activated O-CH = CH-O-PH, were determined using the standard 6-31G* basis set. The O-C = C-O portion of the ring is essentially coplanar, with the P atom at a ring puckering angle of 21-degrees. The P-H bond is in the endo conformation and is roughly perpendicular to the O-C = C-O plane. The corresponding exo conformation was found not to be a stable minimum. Energy contours were followed along coordinates for ring puckering, a symmetric inversion path around the phosphorus atom, an asymmetric inversion route in which the P-H bond follows a path which can be described as a wagging as well as the inversion motion, and a two-dimensional combination of these motions.