Interpreting 2hJ(F,N), 1hJ(H,N) and 1J(F,H) in the hydrogen-bonded FH-collidine complex

Magnetic Resonance in Chemistry

Volumn 40, Issue 12, 2002, Pages 767-771

  Del Bene, Janet E ^a,b   Bartlett, Rodney J ^b   Elguero, José ^c  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b UNIVERSITY OF FLORIDA   (United States)

^c INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

15N NMR; 19F NMR; 1H NMR; FH collidine complex; Hydrogen bonds; NMR; Spin spin coupling

Indexed keywords

COMPLEXATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

15N NMR; 19F NMR; 1H NMR; AB INITIO; ABSOLUTE VALUES; CCSD CALCULATIONS; FH-COLLIDINE COMPLEX; MODEL COMPLEXES; SPIN-SPIN COUPLING CONSTANTS; SPIN-SPIN COUPLINGS;

HYDROGEN BONDS;

COLLIDINE; FLUORINE; HYDROGEN; NITROGEN 15; PYRIDINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL MODEL; EQUILIBRIUM CONSTANT; HIGH TEMPERATURE; HYDROGEN BOND; LOW TEMPERATURE; MATHEMATICAL ANALYSIS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; PROTON TRANSPORT; TEMPERATURE DEPENDENCE;

EID: 0038756314     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1103     Document Type: Article

References (38)

1. Shenderovich IG, Burtsev AP, Denisov GS, Golubev NS, Limbach H-H. Magn. Reson. Chem. 2001; 39: S91.
2. Golubev NS, Shenderovich IG, Smirnov SN, Denisov GS, Limbach H-H. Chem. Eur. J. 1999; 5: 492.
3. Smirnov SN, Golubev NS, Denisov GS, Benedict H, Schah-Mohammedi P, Limbach H-H. J. Am. Chem. Soc. 1996; 118: 4094.
4. Golubev NS, Smirnov SN, Gindin VA, Denisov GS, Benedict H, Limbach H-H. J. Am. Chem. Soc. 1994; 116: 12 055.
5. Benedict H, Limbach H-H, Wehlan M, Fehlhammer WP, Golubev NS, Janoschek RJ. J. Am. Chem. Soc. 1998; 120: 2939.
6. Jordan MJT, Del Bene JE. J. Am. Chem. Soc. 2000; 122: 2101.
7. Ramos M, Alkorta I, Elguero J, Golubev NS, Denisov GS, Benedict H, Limbach H-H. J. Phys. Chem. A 1997; 101: 9791.
8. Bevitt J, Chapman K, Crittenden D, Jordan MJT, Del Bene JE. J. Phys. Chem. A 2001; 105: 3371.
9. Chapman K, Crittenden D, Bevitt J, Jordan MJT, Del Bene JE. J. Phys. Chem. A 2001; 105: 5442.
10. Toh JS-S, Jordan MJT, Husowitz BC, Del Bene JE. J. Phys. Chem. A 2001; 105: 10906.
11. Del Bene JE, Jordan MJT. J. Phys. Chem. A 2002; 106: 5385.
12. Del Bene JE, Perera SA, Bartlett RJ. J. Am. Chem. Soc. 2000; 122: 3560.
13. Del Bene JE, Jordan MJT. J. Am. Chem. Soc. 2000; 122: 4794.
14. Del Bene JE, Perera SA, Bartlett RJ, Alkorta I, Elguero J. J. Phys. Chem. A 2000; 104: 7165.
15. Del Bene JE, Bartlett RJ. J. Am. Chem. Soc. 2000; 122: 10 480.
16. Del Bene JE, Jordan MJT, Perera SA, Bartlett RJ. J. Chem. Phys. A 2001; 105: 8399.
17. Jordan MJT, Toh JS-S, Del Bene JE. Chem. Phys. Lett. 2001; 346: 288.
18. Del Bene JE, Perera SA, Bartlett RJ. Magn. Reson. Chem. 2001; 39: S109.
19. Del Bene JE, Jordan MJT. J. Phys. Chem. A 2002; 106: 5385.
20. Del Bene JE, Perera SA, Bartlett RJ, Elguero J, Alkorta I, López-Leonardo C, Alajarin M. J. Am. Chem. Soc. 2002; 106: 5385.
21. Bartlett RJ, Silver DM. J. Chem. Phys. 1975; 62: 3258.
22. Bartlett RJ, Purvis GD. Int. J. Quantum Chem. 1978; 14: 561.
23. Pople JA, Binkley JS, Seeger R. Int. J. Quantum Chem. Quantum Chem. Symp. 1976; 10: 1.
24. Krishnan R, Pople JA. Int. J. Quantum Chem. 1978; 14: 91.
25. Hehre WJ, Ditchfield R, Pople JA. J. Chem. Phys. 1982; 56: 2257.
26. Hariharan PC, Pople JA. Theor. Chim. Acta 1973; 238: 213.
27. Spitznagel GW, Clark T, Chandrasekhar J, Schleyer PvR. J. Comput. Chem. 1983; 3: 3633.
28. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR. J. Comput. Chem. 1983; 4: 294.
29. Perera SA, Sekino H, Bartlett RJ. J. Chem. Phys. 1994; 101: 2186.
30. Perera SA, Nooijen M, Bartlett RJ. J. Chem. Phys. 1996; 104: 3290.
31. Perera SA, Bartlett RJ. J. Am. Chem. Soc. 1995; 117: 8476.
32. Perera SA, Bartlett RJ. J. Am. Chem. Soc. 1996; 118: 7849.
33. Schäfer A, Horn H, Ahlrichs R. J. Chem. Phys. 1992; 97: 2571.
34. Dunning TH Jr. J. Chem. Phys. 1989; 90: 1007.
35. Woon DE, Dunning TH Jr. J. Chem. Phys. 1995; 103: 4572.
36. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez M, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA. Gaussian 98, Revision A.9. Gaussian: Pittsburgh, PA, 1998.
37. Stanton JF, Gauss J, Watts JD, Nooijen M, Oliphant N, Perera SA, Szalay PG, Lauderdale W, Gwaltney SR, Beck S, Balkova A, Bernholdt DE, Baeck K-K, Tozyczko P, Sekino H, Huber C, Bartlett RJ. ACES II. Quantum Theory Project, University of Florida: Gainesville, FL. Integral packages included are VMOL (Almlof J, Taylor PR); VPROPS (Taylor PR); ABACUS (Helgaker T, Jensen Haa, Jorgensen P, Olsen J, Taylor PR). Brillouin-Wigner perturbation theory was implemented by Pittner J.
38. Hunter EPL, Lias SG. J. Phys. Chem. Ref. Data 1998; 27: 413.