Table 2 Computed complexation enthalpies for mono- (Complex-I) and bis- (Complex-II) π-π complexes [ΔH(I); [ΔH(II)] and its corrected values [ΔΔH(I); [ΔΔH(II)] to cyclohexane as well as calculated excitation (λex) and emission wavelengths (λem) at M06-2X/6-311G++(2d,2p)[PCM(MeCN)] level of theory.
From: Aromatic pi-complexation of 1,5-diisocyanonaphthalene with benzene derivatives
Values | Complex-I | Complex-II | |||||||
|---|---|---|---|---|---|---|---|---|---|
ΔH(I) | ΔΔH(I) | λex | λem | ΔH(II) | ΔΔH(II) | λex | λem | ||
Unit | kJ mol–1 | kJ mol–1 | nm | nm | kJ mol–1 | kJ mol–1 | nm | nm | |
1,5-DIN | – | – | 291 | 365 | – | – | – | – | |
c-hexane | − 15.9 | 0.0 | 298 | 364 | -31.1 | 0.0 | 298 | 362 | |
Benzene | A | − 19.9 | − 4.0 | 300 | 374 | − 37.9 | − 6.8 | 304 | 382 |
Pyridine | B | − 20.1 | − 4.2 | 300 | 369 | − 39.5 | − 8.4 | 302 | 373 |
Toluene | C | − 25.3 | − 9.4 | 302 | 386 | − 50.6 | − 19.5 | 305 | 390 |
o-xylene | D | − 26.4 | − 10.5 | 299 | 375 | − 52.9 | − 21.8 | 308 | 394 |
m-xylene | E | − 32.1 | − 16.2 | 303 | 376 | − 58.3 | − 27.2 | 305 | 396 |
p-xylene | F | − 29.5 | − 13.6 | 302 | 376 | − 57.0 | − 25.9 | 307 | 385 |
Mesitylene | G | − 30.0 | − 14.1 | 304 | 382 | − 52.0 | − 20.9 | 307 | 393 |
Ph–CF3 | H | –29.0 | − 13.1 | 301 | 372 | –53.7 | − 22.6 | 302 | 378 |
Ph–CN | I | –25.2 | − 9.3 | 298 | 373 | –49.3 | − 18.2 | 299 | 378 |
Ph–Cl | J | –28.5 | − 12.6 | 301 | 385 | –56.7 | − 25.6 | 303 | 393 |
Ph–CH2OH | K | –26.7 | − 10.8 | 300 | 372 | − 51.1 | − 20.1 | 302 | 378 |
