Table 10.
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. | Stein78,79 | Moiseeva82,83 | Armitage81 | Yu87 | present | experiment |
|---|---|---|---|---|---|---|---|
| acenaphthalene | 208-96-8 | 254.8 | 242.7 | 259.8 | |||
| acenaphthylene | 208-96-8 | 218.4 | 259.8 | 263.2(±3.7) | |||
| anthanthrene | 191-26-4 | 310.5 | 335.1 | 310.5 | 341.0 | 323.0 | |
| anthracene | 120-12-7 | 218.4 | 231.0 | 218.4 | 230.5 | 222.6 | 230.9(±3.7) |
| benz[a]aceanthrylene | 203-33-8 | 356.5 | 352.3 | 364.4 | 363.5 | ||
| benz[a]acephenanthrylene | 192-28-9 | 344.8 | 381.6 | 386.6 | 394.0 | ||
| benz[a]anthracene | 56-55-3 | 277.0 | 288.3 | 277.0 | 275.7 | 277.1 | 290.3(±6) |
| benzene | 71-43-2 | 82.8 | 69.5 | 82.8 | 82.4 | 75.2 | 83.2(±0.3) |
| benzo[a]coronene | 190-70-5 | 329.7 | 372.0 | 374.9 | 371.8 | ||
| benzo[a]pyrene | 50-32-8 | 289.1 | 296.0 | ||||
| benzo[c]chrysene | 194-69-4 | 331.0 | 344.8 | 362.2 | |||
| benzo[c]phenanthrene | 195-19-7 | 273.6 | 276.6 | 272.4 | 279.7 | 295.3 | |
| benzo[e]pyrene | 192-97-2 | 280.3 | 293.7 | 279.9 | 291.6 | 289.9 | |
| benzo[ghi] fluoranthene | 203-12-3 | 356.9 | 360.2 | 365.7 | 364.8 | ||
| benzo[k] fluoranthene | 207-08-9 | 254.4 | 369.9 | 356.9 | 339.0 | ||
| chrysene | 218-01-9 | 267.8 | 262.3 | 267.8 | 266.9 | 271.1 | 268.5(±2.8) |
| corannulene | 5821-51-2 | 428.4 | 459.4 | 498.1 | |||
| coronene | 191-07-1 | 322.6 | 295.8 | 322.6 | 318.0 | 296.7 | 300.9(±9.9) |
| cyclopenta[cd]perylene | 189-01-5 | 420.1 | 389.1 | 423.4 | 429.5 | ||
| dibenz[a,c]anthracene | 215-58-7 | 326.4 | 348.0 | ||||
| dibenz[a,j]anthracene | 224-41-9 | 335.6 | 336.3 | ||||
| dibenzo[a,h]pyrene | 189-64-0 | 348.1 | 375.6 | ||||
| dibenzo[a,i]pyrene | 189-55-9 | 348.1 | 366.0 | ||||
| dibenzo[a,1]pyrene | 191-30-0 | 356.5 | 393.3 | ||||
| fluoranthene | 206-44-0 | 289.1 | 289.1 | 270.3 | 277.9 | 282.4(±2.8) | |
| indeno[5,6,7,1-pqra]perylene | 96915-18-3 | 388.3 | 410.5 | 425.9 | 419.8 | ||
| naphthacene | 92-24-0 | 311.7 | 286.2 | 314.6 | 310.5 | 340.7(±3.9) | |
| naphthalene | 91-20-3 | 150.6 | 150.2 | 150.6 | 151.5 | 141.0 | 150.6(±1.6) |
| ovalene | 190-26-1 | 414.6 | 376.7 | 414.6 | 418.4 | 404.5 | |
| pentacene | 135-48-8 | 354.0 | 401.3 | ||||
| perylene | 198-55-0 | 280.3 | 293.7 | 279.9 | 306.7 | 319.2 | 317.4(±3.5) |
| phenanthrene | 85-01-8 | 211.3 | 207.5 | 209.2 | 200.8 | 202.7 | 201.4(±3.5) |
| pyrene | 129-00-0 | 231.0 | 259.8 | 230.5 | 241.0 | 221.3 | 225.5(±4.3) |
| triphenylene | 217-59-4 | 258.6 | 241.4 | 258.6 | 273.2 | 275.1 | 270.1(±3.1) |