STABILITY OF CHARGE-TRANSFER COMPLEXES OF CS2 WITH PH3 AND ITS DERIVATIVES - AB-INITIO MRSDCI CASSCF STUDY/

While trialkylamines and dialkyl(phenyl)amines do not react with CS2 i n the sense of an addition reaction, the analogous phosphines react sm oothly. Attempts to interpret the reaction course on the basis of semi empirical, HF, MP2, and MP4 calculations of energy changes failed comp letely. To understand why Me(3)P or Me(2)PhP react so vigorously (liqu id phase, 300 K) with CS2, CASSCF and MRSDCI calculations must be carr ied out.