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1 Supplementary Information F HO intramolecular hydrogen bond forming five-membered rings hardly appears in monocyclic organofluorine compounds Rodrigo A. Cormanich, a Matheus P. Freitas,*,b Cláudio F. Tormena a and Roberto Rittner a a Chemistry Institute, State University of Campinas, P.O. Box 6154, , Campinas, SP, Brazil b Chemistry Department, Federal University of Lavras, P. O. BOX 3037, , Lavras, MG, Brazil. * matheus@dqi.ufla.br Table of Contents Page 2. Selected geometric parameters for compounds 1-Cl to 10-Cl (interatomic distances in angstroms and bond angles in degrees). Page 3. Electronic density and its Laplacian at the H-bond BCP ( HBCP and 2 HBCP, respectively) and hydroxyl hydrogen integrated atomic properties for the conformers A and B of 3-chlorobuta-1,3-dien- (1-Cl), obtained by QTAIM (in au). Page 4. Geometric representations for the conformer A of compounds 1-Cl to10-cl. Page 5. Molecular graphs of compounds 1-Cl to 10-Cl (conformers A). Green points represent bond critical points (BCP) and red points indicate ring critical points (RCP). Page 6. Selected geometric parameters for compounds 1-Br to 10-Br (interatomic distances in angstroms and bond angles in degrees). Page 7. Electronic density and its Laplacian at the H-bond BCP ( HBCP and 2 HBCP, respectively) and hydroxyl hydrogen integrated atomic properties for the conformers A and B of 3-bromobuta-1,3-dien- (1-Br), obtained by QTAIM (in au). Page 8. Geometric representations for the conformer A of compounds 1-Br to10-br. Page 9. Molecular graphs of compounds 1-Br to 10-Br (conformer A). Green points represent bond critical points (BCP) and red points indicate ring critical points (RCP). Page 10. Structure and geometrical representation of 2-fluorophenol derivatives obtained from the Cambridge Structural Data. Page 11. Selected geometric parameters for the reference compound 1 and of 2- fluorophenol derivatives obtained from the Cambridge Structural Database (interatomic distances in angstroms and bond angles in degrees). Page 12. References of compounds obtained from the Cambridge Structural Database (CSD).
2 Chlorine derivatives Table S1: Selected geometric parameters for compounds 1-Cl to 10-Cl (interatomic distances in angstroms and bond angles in degrees). Compound r(cl HO) r(cl O) O-C-C(Cl) Cl-C-C(O) C-C(Cl)-C(O) C-C(O)-C(Cl) 1-Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
3 Table S2: Electronic density and its Laplacian at the H-bond BCP ( HBCP and 2 HBCP, respectively) and hydroxyl hydrogen integrated atomic properties for the conformers A and B of 3-chlorobuta-1,3-dien- (1-Cl), obtained by QTAIM (in au). Conformer HBCP 2 HBCP q(h) E(H) M 1 (H) V(H) A B
4 3-chlorobuta-1,3-dien- (1-Cl) 3-chlorocyclobuta-1,3-dien- (2-Cl) 2-chlorocyclobuta-1,3- dienol (3-Cl) 4-chlorothiophen-3-ol (4-Cl) 3-chlorocyclopenta-1,4-dien- (5-Cl) 4-chloropyrrol-3-ol (6-Cl) 4-chlorofuran-3-ol (7-Cl) 3-chlorocyclohexa-1,3-dien- (8-Cl) 2-chlorophenol (9-Cl) (10-Cl) Figure S1: Geometric representations for the conformer A of compounds 1-Cl to10-cl. 4
5 3-chlorobuta-1,3-dien- (1-Cl) [a] 3-chlorocyclobuta-1,3-dien- (2-Cl) 2-chlorocyclobuta-1,3- dienol (3-Cl) 4-chlorothiophen-3-ol (4-Cl) 3-chlorocyclopenta-1,4-dien- (5-Cl) 4-chloropyrrol-3-ol (6-Cl) 4-chlorofuran-3-ol (7-Cl) 3-chlorocyclohexa-1,3-dien- (8-Cl) 2-chlorophenol (9-Cl) 7-chlorocyclohepta-1,6-dienol (10-Cl) [a] H H interaction is unstable (ellipiticity = au) and does not affect considerably the geometrical parameters of this compound. Figure S2. Molecular graphs of compounds 1-Cl to 10-Cl (conformers A). Green points represent bond critical points (BCP) and red points indicate ring critical points (RCP). 5
6 Bromine derivatives Table S3: Selected geometric parameters for compounds 1-Br to 10-Br (interatomic distances in angstroms and bond angles in degrees). Compound r(br HO) r(br O) O-C-C(Br) Br-C-C(O) C-C(Br)-C(O) C-C(O)-C(Br) 1-Br Br Br Br Br Br Br Br Br Br
7 Table S4: Electronic density and its Laplacian at the H-bond BCP ( HBCP and 2 HBCP, respectively) and hydroxyl hydrogen integrated atomic properties for the conformers A and B of 3-bromobuta-1,3-dien- (1-Br), obtained by QTAIM (in au). Conformer HBCP 2 HBCP q(h) E(H) M 1 (H) V(H) A B
8 3-bromobuta-1,3-dien- (1-Br) 3-bromocyclobuta-1,3-dien- (2-Br) 2-bromocyclobuta-1,3- dienol (3-Br) 4-bromothiophen-3-ol (4-Br) 3-bromocyclopenta-1,4-dien- (5-Br) 4-bromopyrrol-3-ol (6-Br) 4-bromofuran-3-ol (7-Br) 3-bromocyclohexa-1,3-dien- (8-Br) 2-bromophenol (9-Br) 7-bromocyclohepta-1,6-dienol (10-Br) Figure S3: Geometric representations for the conformer A of compounds 1-Br to10-br. 8
9 3-bromobuta-1,3-dien- (1-Br) [a] 3-bromocyclobuta-1,3-dien- (2-Br) 2-bromocyclobuta-1,3- dienol (3-Br) 4-bromothiophen-3-ol (4-Br) 3-bromocyclopenta-1,4- dien- (5-Br) 4-bromopyrrol-3-ol (6-Br) 4-bromofuran-3-ol (7-Br) 3-bromocyclohexa-1,3-dien- (8-Br) 2-bromophenol (9-Br) 7-bromocyclohepta-1,6-dienol (10-Br) [a] H H interaction is unstable (ellipiticity c.a au) and does not affect considerably the geometrical parameters in this compound. Figure S4. Molecular graphs of compounds 1-Br to 10-Br (conformer A). Green points represent bond critical points (BCP) and red points indicate ring critical points (RCP). 9
10 CSD1 CSD2 CSD3 CSD4 CSD5 CSD6 CSD7 CSD8 CSD9 Figure S5: Structure and geometrical representation of 2-fluorophenol derivatives obtained from the Cambridge Structural Database. 10
11 Table S5: Selected geometric parameters for the reference compound 1 and of 2- fluorophenol derivatives obtained from the Cambridge Structural Database (interatomic distances in angstroms and bond angles in degrees). Compound r(f HO) r(f O) O-C-C(F) F-C-C(O) C-C(F)-C(O) C-C(O)-C(F) CSD CSD CSD CSD CSD CSD CSD CSD CSD
12 References of compounds obtained from the Cambridge Structural Database (CSD): CSD1: Thalladi, V. R.; Weiss, H. C.; Boese, R.; Nangia, A.; Desiraju, G. R. Acta Crist. 1999, B55, CSD2: Chambers, R. D.; Fox, M. A.; Sandford, G.; Trmcic, G.; Goeta, A., J. Fluor. Chem., 2007, 128, 29. CSD3: Oswald, I. D. H.; Allan, D. R.; Motherwell, W. D. S.; Parsons, S., Struct. Sci., 2005, 61, 69. CSD4: Gdaniec, M., Crist. Eng. Comm., 2007, 9, 286. CSD5: Pignotti, L. R.; Kongprakaiwoot, N.; Brennessel, W. W.; Baltrusaitis, J.; Luck, R. L.; Urnezius, E., J. Organomet. Chem., 2008, 693, CSD6: Boger, D. L.; Brunette, S. R.; Garbaccio, R. M., J. Org. Chem., 2001, 66, CSD7: Kirste, A.; Nieger, M.; Malkowsky, I. M.; Stecker, F.; Fischer, A.; Waldvogel, S. R., Chem. Eur. J., 2009, 15, CSD8: Deacon, G. b.; Felder, P. W.; Junk, P. C.; Buschbaum, K. M.; Ness, T. J.; Quitmann, C. C., Inorg. Chem. Acta, 2005, 358, CSD9: Ibad, M. F.; Abid, O. R.; Adeel, M.; Nawaz, M.; Wolf, V.; Villinger, A.; Langer, P., J. Org. Chem., 2010, 75,
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