Correlations between structural, NMR and IR spectroscopic properties of N-methylacetamide

Magnetic Resonance in Chemistry

Volumn 39, Issue SPEC. ISS., 2001, Pages

  Huelsekopf, M ^a   Ludwig, R ^a  

^a TU DORTMUND UNIVERSITY   (Germany)

Author keywords

Ab initio method; Chemical shift; IR; Molecular cluster; N methylacetamide; NMR; Quadrupole coupling constant; Vibrational frequency

Indexed keywords

BOND LENGTH; HYDROGEN BONDS; VIBRATIONAL SPECTRA;

AB INITIO METHOD; EQUILIBRIUM MODELLING; IR; LIQUID N-METHYLACETAMIDE; MOLECULAR CLUSTERS; N-METHYLACETAMIDE; QUADRUPOLE COUPLING CONSTANTS; QUANTUM CLUSTERS; SHIFT-AND; SPECTROSCOPIC PROPERTY;

CHEMICAL SHIFT;

EID: 0035602726     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.912     Document Type: Article

References (55)

1. Muggins ML. Angew. Chem. 1971; 83: 163.
2. Jeffrey GA. Introduction to Hydrogen Bonding. Oxford University Press: Oxford, 1997.
3. Jeffrey GA, Saenger W. Hydrogen Bonding in Biological Structures. Springer: New York, 1991.
4. Ludwig R, Weinhold F, Farrar TC. J. Phys. Chem. A 1997; 101: 8861.
5. Ludwig R, Weinhold F, Farrar TC. J. Phys. Chem. B 1998; 102: 9312.
6. Ludwig R. J. Mol. Liq. 2000; 84: 65.
7. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith TA, Peterson GA, Montgomery JA, Raghavachari K, Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov B, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Steward JJP, Head-Gordon M, Gonzalez C, Pople JA. Gaussian 94 (Revision A.1). Gaussian: Pittsburgh, PA, 1995.
8. Hehre WG, Radom L, Schleyer PVR, Pople JA. Ab initio Molecular Orbital Theory. Wiley: New York, 1986.
9. Hobza P, Zahradnik R. Chem. Rev. 1988; 88: 871.
10. Boys SF, Bernardi F. Mol. Phys. 1970; 19: 553.
11. Foster JP, Weinhold F. J. Am. Chem. Soc. 1980; 102: 7211;
12. Reed AE, Weinhold F. J. Chem. Phys. 1983; 78: 4066.
13. Reed AE, Curtiss LA, Weinhold F. Chem. Rev. 1988; 88: 899.
14. King BF, Weinhold F. J. Chem. Phys. 1995; 103: 333.
15. 17O NMR Spectroscopy in Organic Chemistry. CRC Press: Boca Raton, FL, 1990.
16. Palmer MH. Chem. Phys. 1988; 127: 335.
17. Huber H. J. Chem. Phys. 1985; 83: 4591.
18. Weinhold F. J. Chem. Phys. 1998; 109: 367.
19. Weinhold F. J. Chem. Phys. 1998; 109: 373.
20. Weinhold F. J. Mol. Struct. (THEOCHEM) 1997; 398: 181.
21. Badger RM, Bauer SH. J. Chem. Phys. 1937; 5: 839.
22. Badger RM. J. Chem. Phys. 1940; 8: 288.
23. Berglund G, Vaughan RW. J. Chem. Phys. 1980; 73: 2037.
24. Rohlfing CM, Allen LC, Ditchfield R. J. Chem. Phys. 1983; 79: 4958.
25. Jeffrey GA, Yeon Y. Acta Crystallogr., Sect. B 42: 410.
26. Harris RK, Jackson P, Merwin LH, Say BJ, Hägele G. J. Chem. Soc., Faraday Trans. 1988; 84: 3649.
27. Asakawa N, Kuroki S, Kurosu H, Ando I, Shoji A, Ozaki T. J. Am. Chem. Soc. 1992; 114: 3261.
28. Kuroki S, Takahashi A, Ando I, Shoji A, Ozaki T. J. Mol. Struct. 1991; 245: 69.
29. Kuroki S, Takahashi A, Ando I, Shoji A, Ozaki T. J. Molec. Struct. 1994; 323: 197.
30. Yamauchi K, Kuroki S, Ando I, Ozaki T, Shoji A. Chem. Phys. Lett. 1999; 302: 331.
31. Yamada K, Dong S, Wu G. J. Am. Chem. Soc. 2000; 122: 11602.
32. Chiba T. J. Chem. Phys. 1964; 41: 1352.
33. Blinc R, Hadzi D. Nature (London) 1966; 212: 1307.
34. Soda G, Chiba T. J. Chem. Phys. 1969; 50: 439.
35. Hunt MJ, Mackay AL. J. Magn. Reson. 1973; 15: 402.
36. Kirchoff WH, Johnson DR. J. Mol. Spectrosc. 1973; 45: 159.
37. Kukolich SG, Nelson AC. Chem. Phys. Lett. 1971; 11: 383.
38. Brown RD, Godfrey PD, Kleiboemer B. J. Mol. Spectrosc. 1985; 112: 494;
39. Brown RD, Godfrey PD, Kleiboemer B. J. Mol. Spectrosc. 1987; 122: 408.
40. Fantoni AC, Caminati W. J. Chem. Soc., Faraday Trans. 1996; 92: 343.
41. Kimura M, Aoki M. Bull. Chem. Soc. Jpn. 1953; 26: 429.
42. Katz JL, Post P. Acta Crystallogr. 1960; 13: 624.
43. Torrie BH, O'Donovan, Powell BM. Mol. Phys. 1994; 82: 643.
44. Gerothanassis I, Vakka C. J. Org. Chem. 1994; 59: 2341.
45. Günzler H, Böck H. IR-Spektroskopie. VCH: Weinheim, 1983.
46. Guo H, Karplus M. J. Phys. Chem. 1992; 96: 7273.
47. Demetropoulos ID, Gerothanassis IP, Vakka C, Kakavas C. J. Chem. Soc., Faraday Trans. 1996; 92: 921.
48. Stevens ED. Acta Crystallogr., Sect. B 1978; 341: 544.
49. Schweitzer-Stenner R, Sieler G, Mirkin NG, Krimm S. J. Phys. Chem. A 1998; 102: 118.
50. Mirkin NG, Krimm S. J. Am. Chem. Soc. 1991; 113: 9742.
51. Edmonds DT, Mackay AL. J. Magn. Reson. 1975; 20: 515.
52. Bluyssen H, Verhoeven J, Dynamus A. Phys. Lett. A 1967; 25: 214.
53. Burgar MI, Amour TEST, Fiat D. J. Phys. Chem. 1981; 85: 502.
54. Park KD, Guo K, Adebodun F, Chiu ML, Sligar SG, Oldfield E. Biochemistry 1991; 30: 2333.
55. McMahon MT, deDios AC, Godbout N, Salzmann R, Laws DD, Le HB, Havlin RH, Oldfield E. J. Am. Chem. Soc. 1988; 120: 4784.