The electronic structure of phosphorus cages with the nortricyclane skeleton. – Model calculations and photoelectron spectroscopic investigations

Abstract

Abstract The different reactivity of P 4 [Si(CH 3 ) 2 ] 3 ( 1 ) and P 7 (CH 3 ) 3 ( 2 ) is discussed in terms of a simple MO scheme. This scheme is based on semiempirical calculations (MINDO/3, MNDO) and on He(1) photoelectron spectroscopic investigations on 1 and 2 . The electronic structure of similar cage compounds with the nortricyclane skeleton like P 7 3− , P 4 S 3 , and P 7 [Si(CH 3 ) 3 ] 3 is compared with 1 and 2 .