Table 2. Energy decomposition analyses of [ArB3O4]+, [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ at the BP86/TZ2P level using the CCSD(T)/cc-pVTZ optimized geometries. The Ar–B bond distances (Å), dissociation energies (D e), natural charges (Q) and Wiberg bond orders (WBI) are also shown. Energy values are given in kcal mol–1 .
| Species | Ar–B3O4 +(1A1) | Ar–B3O5 +(3B2) | Ar–B4O6 +(2A′) | Ar–B5O7 +(1A1) |
| r(Ar–B) | 2.851 | 2.004 | 2.002 | 2.001 |
| D e | 3.4 | 16.2 | 16.3 | 16.4 |
| ΔE int | –2.3 | –19.7 | –19.5 | –20.4 |
| ΔE Pauli | 6.2 | 53.1 | 54.1 | 51.2 |
| ΔE elstat a | –1.6[18.8%] | –15.0[20.7%] | –16.1[21.9%] | –14.3[20.0%] |
| ΔE orb a | –6.9[81.2%] | –57.8[79.3%] | –57.5[78.1%] | –57.3[80.0%] |
| ΔE orb σ b | –5.1(73.9%) | –44.7(77.3%) | –45.0(78.3%) | –45.3(79.1%) |
| ΔE orb π b | –8.6(14.9%) | –9.2(16.0%) | –9.0(15.7%) | |
| ΔE orb(r) b | –1.8(26.1%) | –4.5(7.8%) | –3.3(5.7%) | –3.0(5.2%) |
| Q(Ar) | 0.036 | 0.355 | 0.357 | 0.358 |
| WBI | 0.015 | 0.543 | 0.545 | 0.547 |
aThe values in brackets give the percentage contribution to the total attractive interactions ΔE elstat + ΔE orb.
bThe values in parentheses give the percentage contribution to the total ΔE orb. ΔE orb(r) is the rest interaction energy of ΔE orb.