ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY

Schoeller W, STRUTWOLF J, HAUG W, BUSCH T. ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY. 1993;14(1):3-7.As probed by ab initio calculations at SCF and MCSCF levels, the rotational barrier of the PC double bond in the title compound is similar in magnitude to the corresponding one in methylenephosphane. The transition state for rotation is dipolaric in nature. On this basis, a combination of electron releasing and electron accepting substituents reduces the magnitude of the rotational barrier in phosphatriafulvene. It is supported by experimental investigations