Finite field calculations of the electric properties of [AuClX] (X = –CNH, –CNCH3, –CNCy, CO) monomers at the MP2 level. All values are in au.
Properties | [AuCl(CNH)] | [AuCl(CNCH3)] | [AuCl(CNCy)] | [AuCl(CO)] |
---|---|---|---|---|
μ | 3.4907 | 4.0816 | 4.4677 | 1.6652 |
α | 62.279 | 76.7312 | 129.8382 | 57.0902 |
α ⊥ | 42.5394 | 52.3356 | 95.3189 | 39.9445 |
α ∥ | 101.7605 | 125.5225 | 193.3875 | 91.3818 |
IP1 | 0.3862 | 0.3776 | 0.3744 | 0.4125 |