1-Cyclohepta-2,4,6-trienyl-selanes - A 77Se NMR study: Indirect nuclear 77Se-13C spin-spin coupling constants and application of density functional theory (DFT) calculations

Magnetic Resonance in Chemistry

Volumn 45, Issue 3, 2007, Pages 198-204

  Wrackmeyer, Bernd ^a   Hernández, Zureima García ^a   Herberhold, Max ^a  

^a UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

Coupling constants; Cylohepta 2,4,6 trienes; DFT calculations; NMR; Selenium

Indexed keywords

DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE; SILANES; TEMPERATURE;

B3LYP/6-311++G; COUPLING CONSTANTS; CYLOHEPTA-2,4,6-TRIENE; DENSITY FUNCTIONAL THEORY METHODS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DILUTE SOLUTION; LOWS-TEMPERATURES; NMR STUDIES; SPIN-SPIN COUPLING CONSTANTS; TROPYLIUM;

SELENIUM COMPOUNDS;

EID: 33947118192     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1946     Document Type: Article

References (70)

1. Back TG. Organoselenium Chemistry. Back TG (ed.). Oxford University Press: Oxford, 1999; 1.
2. Wirth T. Angew. Chem., Int. Ed. Engl. 2000; 39: 3740.
3. Wirth T. Top. Curr. Chem. 2000; 208: 1.
4. Potapov VA, Amosova SV. Russ. J. Org. Chem. 2003; 39: 1373.
5. Liotta D. Acc. Chem. Res. 1984; 17: 28.
6. Reich HJ. Acc. Chem. Res. 1979; 12: 22.
7. Danek M, Huh J-S, Jensen KF, Gordon DC, Kosar WP. Chem. Mater. 1995; 7: 731.
8. Wachter J. Angew. Chem., Int. Ed. Engl. 1998; 37: 751.
9. Jin GX. Coord. Chem. Rev. 2004; 248: 587.
10. Herberhold M, Keller M, Kremnitz W, Daniel T, Milius W, Wrackmeyer B, Nöth H. Z. Anorg. Allg. Chem. 1998; 624: 1324.
11. Herberhold M, Schmalz T, Milius W, Wrackmeyer B. Z. Naturforsch. Teil B 2002; 57: 53.
12. McFarlane HCE, McFarlane W. Multinuclear NMR. Mason J (ed.). Plenum Press: New York, 1987; 417.
13. 77Se NMR Chemical Shifts. Wiley: Chichester, 1996.
14. Duddeck H. Prog. NMR Spectrosc. 1995; 27: 1.
15. Duddeck H. Annu. Rep. NMR Spectrosc. 2004; 52: 105.
16. McFarlane W. Mol. Phys. 1967; 12: 243.
17. Dreeskamp H, Pfisterer G. Mol. Phys. 1968; 14: 295.
18. McFarlane W, Rycroft DS. J. Chem. Soc., Chem. Commun. 1973; 10.
19. Helgaker Z, Jaszunski M, Ruud K. Chem. Rev. 1999; 99: 293.
20. Keal TW, Tozer DJ, Helgaker T. Chem. Phys. Lett. 2004; 391: 374.
21. Helgaker T, Watson MA, Handy NC. J. Chem. Phys. 2000; 113: 9402.
22. Watson MA, Salek P, Macak P, Jaszunski M, Helgaker T. Chem. - Eur. J. 2004; 10: 4627.
23. Sychrovsky V, Gräfenstein J, Cremer D. J. Chem. Phys. 2000; 113: 3530.
24. Wu A, Gräfenstein J, Cremer D. J. Phys. Chem. A 2003; 107: 7043.
25. Barone V, Peralta JE, Contreras RH, Snyder JP. J. Phys. Chem. A 2002; 106: 5607.
26. Peralta JE, Contreras RH, Cheeseman JR, Frisch MJ, Scuseria GE. Chem. Phys. Lett. 2003; 375: 452.
27. Helgaker T, Jaszunski M, Ruud K, Gorska A. Theor. Chem. Acc. 1998; 99: 175.
28. Del Bene JE, Figuero J, Alkorta O. J. Phys. Chem. A 2004; 108: 3662.
29. Peralta JE, Barone V, De Azua MCR, Contreras RH. Mol. Phys. 2001; 99: 655.
30. Krivdin LB, Sauer SPA, Peralta JE, Contreras RH. Magn. Reson. Chem. 2002; 40: 187.
31. Krivdin LB. Magn. Reson. Chem. 2003; 41: 157.
32. Krivdin LB. Magn. Reson. Chem. 2003; 41: 885.
33. Onak T, Jaballas J, Barfield M. J. Am. Chem. Soc. 1999; 121: 2850.
34. Ruden TA, Helgaker T, Jaszunski M. Chem. Phys. 2004; 296: 53.
35. Wrackmeyer B. Z. Naturforsch. Teil B 2003; 58: 1041.
36. Wrackmeyer B. Z. Naturforsch. Teil B 2004; 59: 286.
37. Wrackmeyer B. Z. Naturforsch. Teil B 2004; 59: 1192.
38. Wrackmeyer B. Z. Naturforsch. Teil B 2005; 60: 955.
39. Wrackmeyer B. Z. Naturforsch. Teil B 2005; 60: 259.
40. Wrackmeyer B. Struct. Chem. 2005; 16: 67.
41. Wrackmeyer B, Köhler C. Heteroat. Chem. 2005; 16: 85.
42. Wrackmeyer B, Tok OL. Z. Naturforsch. Teil B 2006; 61: 949.
43. Ramsey NF. Phys. Rev. 1953; 91: 303.
44. Galasso V, Martin ML, Trierweiler M, Fringuelli F, Taticchi A. THEOCHEM 1982; 7: 53.
45. Herberhold M, Yan H, Milius W, Wrackmeyer B. Russ. Chem. Bull. Int. Ed. 2001; 50: 1518.
46. Herberhold M, Yan H, Milius W, Wrackmeyer B. Chem. - Eur. J. 2002; 8: 388.
47. Wrackmeyer B, García Hernández Z, Kempe R, Herberhold M. Eur. J. Inorg. Chem. 2007; in press.
48. Wrackmeyer B, García Hernández Z, Kempe R, Herberhold M. Appl. Organomet. Chem. 2007; in press.
49. Herberhold M, Bauer K, Milius W. Z. Anorg. Allg. Chem. 1994; 620: 2108.
50. Herberhold M, Bauer K, Milius W. J. Organomet. Chem. 1995; 502: C1.
51. Herberhold M, Milius W, Eibl S. Z. Anorg. Allg. Chem. 1999; 625: 341.
52. Herberhold M, Liu J, Milius W. Z. Anorg. Allg. Chem. 2004; 630: 1163.
53. Herberhold M, Liu J, Milius W, Tok OL, Wrackmeyer B. Z. Anorg. Allg. Chem. 2004; 630: 2438.
54. Nishibayashi Y, Uemura S. Organoselenium Chemistry. Back TG (ed.). Oxford University Press: Oxford, 1999; 207.
55. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian KP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth DA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Revision B.02. Gaussian, Inc: Pittsburgh, PA, 2003.
56. Becke AD. J. Chem. Phys. 1993; 98: 5648.
57. Lee C, Yang W, Parr RG. Phys. Rev., B 1988; 41: 785.
58. Stevens PJ, Devlin FJ, Chablowski CF, Frisch MJ. J. Phys. Chem. 1994; 98: 11623.
59. McLean D, Chandler DGS. J. Chem. Phys. 1980; 72: 5639.
60. Krishnan R, Binkley JS, Seeger R, Pople JA. J. Chem. Phys. 1980; 72: 650.
61. Bühl M, Thiel W, Fleischer U, Kutzelnigg W. J. Phys. Chem. 1995; 99: 4000.
62. Bühl M, Gauss J, Stanton JF. Chem. Phys. Lett. 1995; 241: 248.
63. Keal TW, Tozer DJ. Mol. Phys. 2005; 103: 1007.
64. Keal TW, Tozer DJ. J. Chem. Phys. 2004; 121: 5654.
65. Gil VMS, von Philipsborn W. Magn. Reson. Chem. 1989; 27: 409.
66. Cremer D, Kraka E, Wu A, Luettke W. Chemphyschem 2004; 5: 349.
67. Graefenstein J, Kraka E, Cremer D. J. Phys. Chem. A 2004; 108: 4520.
68. Graefenstein J, Tuttle T, Cremer D. Phys. Chem. Phys. 2005; 7: 452.
69. Doering W, Knox LH. J. Am. Chem. Soc. 1957; 79: 352.
70. Wollinski K, Hinton JF, Pulay PJ. J. Am. Chem. Soc. 1990; 112: 8251.