Table 9.
Comparison of Enthalpies of Formation (kJ/mol) Predicted in Previous Studies to B3LYP Results and to Experiment Where Available (Further Discussion in Text)
| molecule | CAS registry no. | Alberty80 | Blanquart136 | Welsh86 | Rayne137 | present | experiment |
|---|---|---|---|---|---|---|---|
| 1-methylnaphthalene | 90-12-0 | 103.8 | 113.5 | 116.9(±2.7) | |||
| 1H-benz[e]indene | 232-54-2 | 209.8 | 224.7 | ||||
| 1H-benz[f]indene | 268-40-6 | 209.6 | 220.4 | ||||
| 1H-cyclopent[b]anthracene | 259-06-3 | 282.0 | 300.5 | ||||
| 1H-cyclopenta[l]phenanthrene | 235-92-7 | 261.3 | 290.1 | ||||
| 1H-phenalene | 203-80-5 | 192.2 | 205.5 | ||||
| 1,2-dihydrobenz[j]aceanthrylene | 479-23-2 | 260.0 | 289.4 | ||||
| 1,4-diethenylbenzene | 935-14-8 | 546.9 | 552.6 | ||||
| 2,3-benzofluorene | 243-17-4 | 230.0 | 244.8 | ||||
| 2-methylnaphthalene | 91-57-6 | 102.9 | 108.7 | 116.1(±2.6) | |||
| 3,4-dihydrocyclopenta[cd]pyrene | 25732-74-5 | 213.3 | 343.4 | ||||
| 17H-cyclopenta[a]phenanthrene | 219-08-9 | 261.5 | 287.5 | ||||
| aceanthrylene | 202-03-9 | 316.3 | 339.8 | ||||
| acenaphthene | 83-32-9 | 154.0 | 143.3 | 150.7 | 156.8(±3.1) | ||
| acenaphthylene | 208-96-8 | 244.2 | 176.9 | 245.9 | 259.8 | 263.2(±3.7) | |
| anthracene | 120-12-7 | 218.3 | 230.1 | 226.4 | 210.8 | 222.6 | 230.9(±3.7) |
| benz[a]anthracene | 56-55-3 | 276.9 | 254.7 | 277.1 | 290.3(±6) | ||
| benzene | 71-43-2 | 82.8 | 83.0 | 75.2 | 83.2(±0.3) | ||
| benzo[a]fluorene | 238-84-6 | 258.5 | 228.3 | 246.5 | |||
| benzo[a]naphthacene | 226-88-0 | 344.7 | 362.9 | ||||
| benzo[a]pyrene | 50-32-8 | 314.9 | 296.0 | ||||
| benzo[b]chrysene | 214-17-5 | 335.5 | 347.0 | ||||
| benzo[b]fluoranthene | 205-99-2 | 305.8 | 332.2 | ||||
| benzo[b]triphenylene | 215-58-7 | 326.3 | 348.0 | ||||
| benzo[c]chrysene | 194-69-4 | 339.0 | 362.2 | ||||
| benzo[c]phenanthrene | 195-19-7 | 280.5 | 292.4 | 295.3 | |||
| benzo[e]pyrene | 192-97-2 | 335.3 | 289.9 | ||||
| benzo[ghi] fluoranthene | 203-12-3 | 335.5 | 364.8 | ||||
| biphenyl | 92-52-4 | 165.7 | 174.2 | 180.3(±3.3) | |||
| biphenylene | 259-79-0 | 191.9 | 403.1 | 410.9 | 417.2(±1.9) | ||
| chrysene | 218-01-9 | 267.7 | 259.9 | 275.6 | 271.1 | 268.5(±2.8) | |
| coronene | 191-07-1 | 292.4 | 352.8 | 296.7 | 300.9(±9.9) | ||
| dibenz[a,c]anthracene | 215-58-7 | 357.2 | 348.0 | ||||
| dibenz[a,h]anthracene | 53-70-3 | 335.5 | 335.0 | ||||
| dibenz[a,j]anthracene | 224-41-9 | 335.5 | 336.3 | ||||
| dibenzo[b,g]phenanthrene | 195-06-2 | 348.3 | 371.5 | ||||
| fluoranthene | 206-44-0 | 284.7 | 262.6 | 277.9 | 282.4(±2.8) | ||
| fluorene | 86-73-7 | 167.0 | 172.2 | 179.6 | 179.4(±3) | ||
| naphthacene | 92-24-0 | 286.1 | 297.0 | 310.5 | 340.7(±3.9) | ||
| naphthalene | 91-20-3 | 150.6 | 148.8 | 158.4 | 137.1 | 141.0 | 150.6(±1.6) |
| pentacene | 135-48-8 | 353.9 | 401.3 | ||||
| pentaphene | 222-93-5 | 344.7 | 349.3 | ||||
| perylene | 198-55-0 | 306.1 | 330.0 | 319.2 | 317.4(±3.5) | ||
| phenanthrene | 85-01-8 | 209.1 | 201.8 | 207.0 | 187.8 | 202.7 | 201.4(±3.5) |
| picene | 213-46-7 | 326.3 | 336.9 | ||||
| pyrene | 129-00-0 | 226.1 | 225.8 | 203.4 | 221.3 | 225.5(±4.3) | |
| triphenylene | 217-59-4 | 258.5 | 276.1 | 275.1 | 270.1(±3.1) |