Electronic structures and properties of some charge transfer complexes: usefulness of hybridization displacement charge

摘要: Abstract Geometries of the molecules HCN, CH 3 CN, NH , SO and those complexes HCN–SO CN–SO –SO were optimized at RHF/6-31G ∗∗ MP2/6-31G levels. Partial geometry optimization calculations also carried out in each case RHF level for different fixed N–S distances. Hybridization displacement charges (HDC) molecular electrostatic potential-derived CHelpG atomic sites obtained MP2 Dipole moments values charge transfer (CT) (from CN to ) using HDC point vary with distance same way as level. Further, calculated CT both decrease increasing distance. The experimental present distances agree quite well while help resolve an existing ambiguity this context. locations components respect corresponding atoms have been obtained. results indicate that are bound largely by CT.