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Journal of Molecular Structure

Volumn 613, Issue 1-3, 2002, Pages 153-166

Theoretical DFT and experimental NMR studies on uracil and 5-fluorouracil

(2) Blicharska, Barbara a Kupka, Teobald b,c

a JAGIELLONIAN UNIVERSITY (Poland)

b UNIVERSITY OF SILESIA (Poland)

c CENTRE OF POLYMER AND CARBON MATERIALS (Poland)

Author keywords

5 Fluorouracil; Density functional theory and ab initio calculations; GIAO NMR; IR; Uracil

Indexed keywords

FLUOROURACIL; URACIL;

ARTICLE; CALCULATION; CHEMICAL BOND; DIPOLE; MODEL; NUCLEAR MAGNETIC RESONANCE; VIBRATION;

EID: 0036681388 PISSN: 00222860 EISSN: None Source Type: Journal
DOI: 10.1016/S0022-2860(02)00171-0 Document Type: Article

Times cited : (71)

References (60)

1
- 0031593732
- (1988) NMR Biomed. , vol.11 , pp. 380
- Wolf, W.¹ Waluch, V.² Presant, C.A.³

2
- 0034162051
- (2000) Microsc. Res. Tech. , vol.48 , pp. 303
- Von Herbay, A.¹ Rudi, J.²

3
- 0032664797
- (1999) J. Polym. Sci., A: Polym. Chem. , vol.37 , pp. 1589
- Park, J.-G.¹ Ha, C.-S.² Cho, W.-W.³

4
- 0032730566
- (1999) Magn. Reson. Med. , vol.42 , pp. 936
- Brix, G.¹ Bellemann, M.E.² Habekorn, U.³

5
- 0009750229

6
- 0009713906
- (1998) Prog. NMR Spectrosc. , vol.33 , pp. 1
- Bechter, P.¹

7
- 84873055189
- Wiley, New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

8
- 0003422992
- Gaussian, Inc, Pittsburgh, PA
- (1996) Exploring Chemistry with Electronic Structure Methods, 2nd ed.
- Foresman, J.B.¹ Frisch, A.²

9
- 0004133516
- Gaussian, Inc, Pittsburgh, PA
- (1995) GAUSSIAN94 Users Reference
- Frisch, M.J.¹ Frisch, A.² Foresman, J.B.³

10
- 0009149697
- (1994) J. Chem. Phys. , vol.100 , pp. 8178
- Ruud, K.¹ Helgaker, T.² Kobayashi, R.³ Jorgensen, P.⁴ Bak, K.L.⁵ Jensen, H.J.A.⁶

11
- 0009671631
- G.A. Webb (Ed.), Academic Press, New York
- (1994) Annual Reports on NMR Spectroscopy , vol.29 , pp. 71
- Chesnut, D.B.¹

12
- 0030361977
- (1996) Prog. Magn. Reson. Spectrosc. , vol.29 , pp. 229
- De Dios, A.C.¹

14
- 84889963487
- VCH, New York
- (1990) Reviews in Computational Chemistry , vol.1-3
- Lipkowitz, K.B.¹ Boyd, D.B.²

15
- 0028693333
- (1994) Annu. Rev. Phys. Chem. , vol.45 , pp. 23
- Scheiner, S.¹

16
- 0003569570
- Oxford University Press, New York, and references therein
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.R.¹ Yang, R.G.²

17
- 0344791553
- and references therein
- (1991) Chem. Rev. , vol.91 , pp. 651
- Ziegler, T.¹

18
- 84987157131
- (1994) Int. J. Quant. Chem. , vol.52 , pp. 465
- Kieninger, M.¹ Suhai, S.²

19
- 84987102198
- (1994) Int. J. Quant. Chem. , vol.49 , pp. 549
- Fuentealba, P.¹

20
- 84987081440
- (1994) Int. J. Quant. Chem. , vol.49 , pp. 539
- Levy, M.¹ Perdew, J.P.²

21
- 0001468590
- (1994) J. Phys. Chem. , vol.98 , pp. 10079
- Laasonen, K.¹ Klein, M.L.²

22
- 0000260181
- (1996) Int. J. Quant. Chem. , vol.57 , pp. 309
- Perdew, J.P.¹ Burke, K.²

23
- 33645716728
- (1994) J. Phys. Chem. , vol.98 , pp. 10089
- Kim, K.¹ Jordan, K.D.²

24
- 84986461296
- (1995) J. Comput. Chem. , vol.16-17 , pp. 1315
- Hobza, P.¹ Sponer, J.² Reschel, T.³

25
- 0009758179
- (1995) J. Phys. Chem. , vol.99 , pp. 15837
- Novoa, J.J.¹ Sosa, C.²

26
- 11744305193
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hinton, J.F.² Pulay, P.³

27
- 0000797458
- (1995) J. Phys. Chem. , vol.99 , pp. 606
- Schreckenbach, G.¹ Ziegler, T.²

28
- 0033602890
- (1999) J. Mol. Struct. , vol.482-483 , pp. 407
- Urbanowicz, P.¹ Kupka, T.² Wrzalik, R.³ Pasterny, K.⁴

29
- 0033165894
- (1999) J. Mol. Struct. (Theochem.) , vol.476 , pp. 63
- Kupka, T.¹ Kolaski, M.² Pasterna, G.³ Ruud, K.⁴

30
- 0001206166
- (1998) J. Phys. Chem. , vol.102 , pp. 5794
- Buntkowsky, G.¹ Hoffmann, W.² Kupka, T.³ Pasterna, G.⁴ Jaworska, M.⁵ Vieth, H.-M.⁶

31
- 0033137372
- (1999) Magn. Reson. Chem. , vol.37 , pp. 421
- Kupka, T.¹ Pasterna, G.² Lodowski, P.³ Szeja, W.⁴

32
- 0034706845
- (2000) J. Mol. Struct. (Theochem.) , vol.531 , pp. 143
- Kupka, T.¹ Gerothanassis, I.P.² Demetropoulos, I.N.³

33
- 0000778707
- (1991) J. Phys. Chem. , vol.95 , pp. 10419
- Wang, X.-C.¹ Nichols, J.² Feyereisen, M.³ Gutowski, M.⁴ Boatz, J.⁵ Haymet, A.D.J.⁶ Simons, J.⁷

34
- 84927344699
- (1980) Chem. Phys. , vol.50 , pp. 105
- Sugawara, Y.¹ Hamada, Y.² Hirakawa, A.Y.³ Tsuboi, M.⁴ Kato, S.⁵ Morokuma, K.⁶

35
- 34247381172
- (1984) J. Chem. Phys. , vol.81 , pp. 1057
- Wasylishen, R.E.¹ Mooibroek, S.² Macdonald, J.B.³

36
- 0031987412
- (1998) Solid State Nucl. Magn. Reson. , vol.10 , pp. 185
- Ferraro, M.B.¹ Repetto, V.² Facelli, J.C.³

37
- 0001843659
- J. Mason (Ed.), Plenum Press, New York
- (1987) Multinuclear NMR , pp. 56
- Jameson, C.J.¹ Mason, J.²

38
- 0002281259
- G.A. Webb (Ed.), Academic Press, London
- (1993) Annual Reports on NMR Spectroscopy , vol.25
- Witanowski, M.¹ Stefaniak, L.² Webb, G.A.³

39
- 0032391949
- (1998) Magn. Reson. Chem. , vol.36
- Witanowski, M.¹ Biedrzycka, Z.² Grela, K.³ Wejroch, K.⁴

40
- 0003092626
- (1986) J. Mol. Struct. , vol.140 , pp. 71
- Ferenczy, G.¹ Harsanyi, L.² Rozsondai, B.³ Hargittai, I.⁴

41
- 0000093720
- (1967) Acta Crystallogr. , vol.23 , pp. 1102
- Stewart, R.F.¹ Jensen, L.H.²

42
- 0000942971
- (1973) Acta Crystallogr. , vol.B29 , pp. 2549
- Fallon L. III¹

43
- 0000204737
- (1993) Spectrochim. Acta , vol.49 A , pp. 921
- Florian, J.¹ Hrouda, V.²

44
- 0001731174
- (1990) J. Mol. Struct. (Theochem.) , vol.237 , pp. 389
- Graindourze, M.¹ Grootaers, T.² Smets, J.³ Zeegers-Huyskens, Th.⁴ Maes, G.⁵

45
- 12644304234
- (1997) J. Mol. Struct. , vol.410-411 , pp. 415
- Zwierzchowska, Z.¹ Dobrosz-Terepek, K.² Lewandowski, W.³ Kolos, R.⁴ Bajdor, K.⁵ Dobrowolski, J.C.⁶ Mazurek, A.P.⁷

46
- 0036484741
- (2002) Spectrochim. Acta, Part A , vol.58 , pp. 411
- Palafox, M.A.¹ Rastogi, V.K.²

47
- 0031298090
- (1997) Spectrochim. Acta, Part A , vol.53 , pp. 2649
- Kupka, T.¹

48
- 9344269016
- (1995) J. Phys. Chem. , vol.99 , pp. 3093
- Rahuhut, G.¹ Pulay, P.²

49
- 0001672199
- (1996) J. Phys. Chem. , vol.100 , pp. 5224
- Aamouche, A.¹ Ghomi, M.² Coulombeau, H.³ Jobic, L.⁴ Grajcar, M.H.⁵ Baron, V.⁶ Baumruk, P.Y.⁷ Turpin, C.⁸ Henriet, G.⁹

50
- 0032003674
- (1998) J. Phys. Chem. A , vol.102 , pp. 1412
- Baker, J.¹ Jarzebski, A.A.²

51
- 0009748990
- web release January 2002
- (2002) J. Phys. Chem. A , pp. 22
- Yoshida, H.¹ Takeda, K.² Okamura, J.³ Ehara, A.⁴ Matsuura, H.⁵

52
- 0035966514
- (2001) J. Mol. Struct. , vol.560 , pp. 205
- Ramaekers, R.¹ Mayes, G.² Adamowicz, L.³ Dkhissi, A.⁴

53
- 0000279383
- (1986) J. Org. Chem. , vol.51 , pp. 1466
- Visser, G.V.M.¹ Boele, S.² Halteren, B.W.V.³ Knops, G.H.J.⁴ Herscheid, J.D.M.⁵ Binkman, G.A.⁶ Hoekstra, A.⁷

54
- 0000674806
- (1962) J. Am. Chem. Soc. , vol.84 , pp. 1042
- Kokko, J.P.¹ Mandell, L.² Goldstein, J.H.³

55
- 0029864976
- (1996) Tetrahedron , vol.52 , pp. 4403
- Shi, G.-Q.¹ Wang, Q.² Schlosser, M.³

56
- 0000279383
- (1986) J. Org. Chem. , vol.51 , pp. 1466
- Visser, G.V.M.¹ Boele, S.² Halteren, B.W.V.³ Knops, G.H.J.⁴ Herscheid, J.D.M.⁵ Binkman, G.A.⁶ Hoekstra, A.⁷

57
- 0034619322
- (2000) J. Mol. Struct. , vol.554 , pp. 233
- Bednarek, E.¹ Dobrowolski, J.Cz.² Dobrosz-Terepek, K.³ Kozerski, L.⁴ Lewandowski, W.⁵ Mazurek, A.P.⁶

58
- 84962460041
- (1998) J. Chim. Phys. , vol.95 , pp. 1818
- Rivail, J.-L.¹ Rinaldi, D.² Dillet, V.³

59
- 0000689881
- (1996) Mol. Phys. , vol.89 , pp. 1521
- Rivail, J.-L.¹ Rinaldi, D.² Dillet, V.³

60
- 0000506936
- (1994) J. Phys. Chem. , vol.98 , pp. 5034
- Rivail, J.-L.¹ Rinaldi, D.² Dillet, V.³

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