Diels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity
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1 Supporting Information Diels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity A. Ravikumar Reddy and Michael Bendikov* Computational details: Density functional theory (DFT) 1 with B3LYP hybrid functional 2 and 6-31G* basis set have been used throughout the paper. The structures of all the critical points have been fully optimized using an analytical gradient procedure with the methods available in the Gaussian 03 package of programs. 3 In the cases where the direction of the negative eigenvector was not clear, IRC calculations were also performed. Spin-projected energies have been calculated with the approximate spin-correction procedure proposed by Yamaguchi et al. 4 To evaluate the effect of spin projection on the singlet energy, we have computed at the UB3LYP/6-31G* singlet ( 1 E(UB)), triplet ( 3 E(UB)), and singlet spincorrected ( 1 E(SC)) energies. ψ (UB) = c 1 s φ + c 3 T φ 1 E (SC) = 1 E (UB) +fsc[ 1 E (UB) - 3 E (UB) ] f sc =C T 2 2 /1 - C s = 1 S 2 /( 3 S 2-1 S 2 ) It is assumed that singlet energy contamination arises only by the first higher multiplicity state. The open-shell electronic structure of the O 2 molecule represents a particular challenge for ab initio calculations. Indeed even G3(MP2) theory is unable to reproduce 3 g -O 2 1 g -O 2 excitation energy. 5 However DFT after spin projection reproduce 3 g -O 2 1 g - O 2 excitation energy very nicely.
2 1 (a) Parr, R. G.; Yang, W. Density-functional theory of atoms and molecules, Oxford University Press, New York, (b) Koch, W.; Holthausen, M. C. A Chemist s guide to density functional theory, Wiley-VCH, New York, (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. (b) Becke, A. D. J. Chem. Phys. 1993, 98, Gaussian 03, Revision C.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr., Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V. ; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.; Gaussian, Inc., Wallingford CT, Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N.; Chem. Phys. Lett. 1988, 149, 537; Yamanaka, S.; Kawakami, T.; Nagao, H.; Yamaguchi, K. Chem. Phys. Lett. 1994, 231, 25; Goldstein, E.; Beno, B.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, S-H. Chien, M.-F. Cheng, K.-C. Lau and W.-K. Li, J. Phys. Chem. A, 2005, 109, 7509.
3 Table S1: PG B3LYP/6-31G(d) ZPE E corrected a CASSCF 1 O O O 2 (T 1 ) O 2 (M 1 ) O 2 (T) O 2 (P) O 2 (T RO ) O 2 (P 2 ) O 2 (T E ) Benzoquinone O 2 (T 1 ) O 2 (M 1 ) O 2 (T) O 2 (P) O 2 (T RO ) O 2 (P 2 ) O 2 (T E ) Naphthoquinone O 2 (T 1 ) O 2 (M 1 ) O 2 (T R ) O 2 (M 2 ) O 2 (T 2 ) O 2 (T U ) O 2 (P) O 2 (T RO ) O 2 (P 2 ) O 2 (T E ) Anthraquinone O 2 (T 1 ) O 2 (M 1 ) O 2 (T R ) O 2 (T s ) O 2 (M 2 ) O 2 (T 2 ) O 2 (P) O 2 (T E ) Anthraquinone O 2 (T 1 ) O 2 (M 1 ) O 2 (T R ) O 2 (M 2 ) O 2 (T 2 ) O 2 (P) O 2 (T RO ) O 2 (P 2 )
4 5+ 1 O 2 (T E ) Pentacenequinone O 2 (T 1 ) O 2 (M 1 ) O 2 (T R ) O 2 (T s ) try 5+ 3 O 2 (M 2 ) O 2 (T 2 ) O 2 (P) O 2 (T E ) Pentacenequinone a Oxygen(8,6) Benzene(4,4) Anthracene(6,6)Benzene+ 1 O 2 (12,10) Anthracene+ 1 O 2 (14, 12) O H
5 T 1 (1+ 1 O 2 ) M 1 (1+ 1 O 2 ) T (1+ 1 O 2 )
6 P 1 (1+ 1 O 2 ) T RO (1+ 1 O 2 ) P 2 (1+ 1 O 2 )
7 T E (1+ 1 O 2 ) BENZOQUINONE NAPHTHALENE.LOG
8 NAPHOXYANTITS_2.LOG NAPHOXYANTIMINIMA_1.LOG
9 NAPHTHOXYGENPARATS_1.LOG NAPHOXYPROD.LOG
10 NAPHTHALENERINGOPENENI SBNAPHOXYPROD.LOG
11 H2ELIMINATIONS.LOG NAPHTHAQUINONE (anthra)sbminima143.log
12 ANTHRACENE.LOG TEMP12REOPTFREQ_1.LOG
13 ANTHOXYSINGBIRADANTITSCALCALL.LOG SBSYMMETRICMINIMA_1.LOG
14 TSSYMMETRICBIRAD_5.LOG
15 ANTHRAOXYPRODSINGLET.LOG SBANTHRAOXYPROD.LOG
16 ANTHRACENE910OXYGENTS_2.LOG ANTHRACENEOXYSBRINGOPENING_1.LOG
17 H2ELIMINATIONSBTS_1.LOG SBANTHRAQUINONE.LOG
18 Triplet Path: ANTHOXYTBANTI_3.LOG
19 ANTHRACENE910OXYGENTRIPLETBIRADANTIMIN.LOG TRBANTITSROTATION.LO
20 MINIMAOFSYMTS.LOG ANTHRAOXYTSTRIPLETI_2FREQ.LOG
21 IRCREVERSETRIPLETTS-IITOOPT(TRIPLETPROD)_1.LOG H2ELIMINATION.LOG
22 TRIPLETANTHRAQUINONE.LOG TETRACENE.LOG -
23 TETRACENE9,10OXYTS_2.LOG
24 TETRAOXYGENPRODUCT.LOG
25 Pentacene PENTACENE.LOG PENTACENEOXYGENANTITS_1.LOG
26 PENTACENEOXYGENANTIMINIMA_1.LOG
27 PENTACENEOXYGENROTTS_1.LOG
28 PENTACENEOXYGENSYNMINIMA.LOG PENATCENEOXYSBTS-II.LOG
29 PENTACENOXYGENEPRODUCT.LOG
30 PENTACENERINGOPENING_5.LOG
31 SBPENTACENEOXYGENPRODUCT.LOG
32 H2ELIMINATIONSBTS_3.LOG PENTACENEQUINONE_1.LOG
33 Triplet path PENTOXYANTITS.LOG
34 ANTIMINIMA.LOG
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