SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 123, Issue 11, 2001, Pages 2597-2606

Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: A columnar hexabenzocoronene derivative

(5) Ochsenfeld, C a Brown, S P b Schnell, I b Gauss, J a Spiess, H W b

a JOHANNES GUTENBERG UNIVERSITY (Germany)

b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFTS; MOLECULAR ENSEMBLES;

DERIVATIVES; PROTONS; RESONANCE; SOLIDS;

NUCLEAR MAGNETIC RESONANCE;

BENZENE DERIVATIVE; HEXABENZOCORONENE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; MODEL; NUCLEAR MAGNETIC RESONANCE; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTITATIVE ASSAY; QUANTUM CHEMISTRY; SOLID STATE; STRUCTURE ANALYSIS; X RAY ANALYSIS;

DIMERIZATION; MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

EID: 0034819067 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja0021823 Document Type: Article

Times cited : (140)

References (72)

1
- 0000388741
- (1998) Ber. Bunsen-Ges. Phys. Chem. , vol.102 , pp. 795
- Ahlrichs, R.¹ Elliott, S.D.² Huniar, U.³

2
- 0030219351
- (1996) J. Phys. Chem. , vol.100 , pp. 13213
- Head-Gordon, M.¹

3
- 84986450150
- (1982) J. Comput. Chem. , vol.3 , pp. 385
- Almlöf, J.¹ Faegri K., Jr.² Korsell, K.³

4
- 84988112869
- (1986) J. Comput. Chem. , vol.7 , pp. 274
- Cremer, D.¹ Gauss, J.²

5
- 84988137816
- (1989) J. Comput. Chem. , vol.10 , pp. 104
- Häser, M.¹ Ahlrichs, R.²

6
- 84931507903
- (1969) Mol. Phys. , vol.17 , pp. 197
- Pulay, P.¹

7
- 0001263773
- (1987) Adv. Chem. Phys. , vol.69 , pp. 241
- Pulay, P.¹

8
- 24244438779
- (1994) Chem. Phys. Lett. , vol.230 , pp. 8
- White, C.A.¹ Head-Gordon, M.²

9
- 0001027297
- (1996) J. Chem. Phys. , vol.104 , pp. 4685
- Challacombe, M.¹ Schwegler, E.² Almlöf, J.³

10
- 0031591286
- (1997) Chem. Phys. Lett. , vol.270 , pp. 399
- Ochsenfeld, C.¹ Head-Gordon, M.²

11
- 0000247202
- (1998) J. Chem. Phys. , vol.109 , pp. 1663
- Ochsenfeld, C.¹ White, C.A.² Head-Gordon, M.³

12
- 0000089238
- (1999) J. Phys. Chem. , vol.A103 , pp. 4782
- Scuseria, G.E.¹

13
- 0000491367
- (2000) Chem. Phys. Lett. , vol.327 , pp. 216
- Ochsenfeld, C.¹

14
- 22944484208
- (1995) Chem. Phys. Lett. , vol.240 , pp. 283
- Eichkorn, K.¹ Treutler, O.² Ohm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

15
- 0000576481
- Structural applications of NMR chemical shift computations
- Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: Chichester
- (1998) Encyclopedia of Computational Chemistry , pp. 1835-1845
- Bühl, M.¹

16
- 0001221343
- Grant, D. M., Harris, R. K., Eds.; Wiley: Chichester
- (1996) Encyclopedia of Nuclear Magnetic Resonance , vol.7 , pp. 4334
- Pulay, P.¹ Hinton, J.F.²

17
- 0000449849
- Grant, D. M., Harris, R. K., Eds.; Wiley: Chichester
- (1996) Encyclopedia of Nuclear Magnetic Resonance , vol.7 , pp. 4327
- Facelli, J.C.¹

18
- 0030361977
- (1996) Prog. NMR Spectrosc. , vol.29 , pp. 229
- De Dios, A.C.¹

19
- 0027922937
- (1993) Nature , vol.365 , pp. 325
- Facelli, J.C.¹ Grant, D.M.²

20
- 0032508873
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 11323
- Salzmann, R.¹ Ziegler, C.J.² Godbout, N.³ McMahon, M.T.⁴ Suslick, K.S.⁵ Oldfield, E.⁶

21
- 0000887063
- (1995) Ber. Bunsen-Ges. Phys. Chem. , vol.99 , pp. 1001
- Gauss, J.¹

22
- 0000584523
- (1999) Chem. Rev. , vol.99 , pp. 293
- Helgaker, T.¹ Jaszunski, M.² Ruud, K.³

23
- 0001280099
- Ab initio NMR chemical shift computation
- Schleyer, P. v. R., Allinger N. L., Clark T., Gasteiger J., Kollman P. A., Schaefer H. F., III, Schreiner, P. R., Eds.; Wiley: Chichester
- (1998) Encyclopedia of Computational Chemistry , pp. 1827-1835
- Fleischer, U.¹ Kutzelnigg, W.² Van Wüllen, C.³

24
- 0003593924
- (1980) Isr. J. Chem. , vol.193
- Kutzelnigg, W.¹

25
- 1842285126
- (1982) J. Chem. Phys. , vol.76 , pp. 1919
- Schindler, M.¹ Kutzelnigg, W.²

26
- 36549098389
- (1985) J. Chem. Phys. , vol.82 , pp. 5035
- Hansen, A.E.¹ Bouman, T.D.²

27
- 40749094858
- (1974) Mol. Phys. , vol.27 , pp. 789
- Ditchfield, R.¹

28
- 11744305193
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hinton, J.F.² Pulay, P.³

29
- 0001679152
- (1995) Macromolecules , vol.28 , pp. 7785
- Born, R.¹ Spiess, H.W.²

30
- 0003992078
- (1997) NMR basic principles and progress , vol.35 , pp. 1
- Born, R.¹ Spiess, H.W.²

31
- 0032545040
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 11784
- Schnell, I.¹ Brown, S.P.² Low, H.Y.³ Ishida, H.⁴ Spiess, H.W.⁵

32
- 0033591914
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 6712
- Brown, S.P.¹ Schnell, I.² Brand, J.D.³ Müllen, K.⁴ Spiess, H.W.⁵

33
- 0034724241
- (2000) J. Mol. Struct. , vol.521 , pp. 179
- Brown, S.P.¹ Schnell, I.² Brand, J.D.³ Müllen, K.⁴ Spiess, H.W.⁵

34
- 0034655316
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 1735
- Brown, S.P.¹ Schnell, I.² Brand, J.D.³ Müllen, K.⁴ Spiess, H.W.⁵

35
- 0035804387
- (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 717
- Brown, S.P.¹ Schaller, T.² Seelbach, U.³ Koziol, F.⁴ Ochsenfeld, C.⁵ Klärner, F.-G.⁶ Spiess, H.W.⁷

36
- 0034476394
- (2000) Adv. Mater. , vol.12 , pp. 1934
- Rodriguez, L.N.J.¹ De Paul, S.M.² Barrett, C.J.³ Reven, L.⁴ Spiess, H.W.⁵

37
- 0003166074
- (1994) Chem. Phys. Lett. , vol.227 , pp. 79
- Geen, H.¹ Titman, J.J.² Gottwald, J.³ Spiess, H.W.⁴

38
- 0000611231
- (1995) J. Magn. Reson. , vol.243 , pp. 314
- Gottwald, J.¹ Demco, D.E.² Graf, R.³ Spiess, H.W.⁴

39
- 0003513960
- Academic Press: New York
- (1994) Multidimensional Solid State NMR and Polymers
- Schmidt-Rohr, K.¹ Spiess, H.W.²

40
- 0003872521
- Wiley-VCH: Weinheim
- (1998) Handbook of Liquid Crystals
- Demus, D.¹ Goodby, J.W.² Gray, G.W.³ Spiess, H.W.⁴ Vill, V.⁵

41
- 0000999632
- (1994) NMR basic principles and progress , vol.33 , pp. 125
- Eckert, H.¹

42
- 0346938543
- (1996) J. Magn. Reson. , vol.124 , pp. 516
- Van Rossum, B.-J.¹ Förster, H.² De Groot, H.J.M.³

43
- 0032561821
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 13194
- Lesage, A.¹ Sakellariou, D.² Steuernagel, S.³ Emsley, L.⁴

44
- 0033208603
- (1999) J. Magn. Reson. , vol.140 , pp. 471
- Saalwächter, K.¹ Graf, R.² Spiess, H.W.³

45
- 0002377859
- (1989) Chem. Phys. Lett. , vol.155 , pp. 341
- Bielecki, A.¹ Kolbert, A.C.² Levitt, M.H.³

46
- 0027671249
- (1993) Solid State NMR , vol.2 , pp. 151
- Levitt, M.H.¹ Kolbert, A.C.² Bielecki, A.³ Ruben, D.J.⁴

47
- 0030172783
- (1996) Adv. Mater. , vol.8 , pp. 510
- Herwig, P.¹ Kayser, C.W.² Müllen, K.³ Spiess, H.W.⁴

48
- 0042203362
- (1999) Adv. Mater. , vol.11 , pp. 1469
- Van de Craats, A.M.¹ Warman, J.M.² Fechtenkötter, A.³ Brand, J.D.⁴ Harbison, M.A.⁵ Müllen, K.⁶

49
- 0002519894
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 30
- Goddard, R.¹ Haenel, M.W.² Herndon, W.C.³ Krüger, C.⁴ Zander, M.⁵

50
- 0000379599
- (1996) Pure Appl. Chem. , vol.68 , pp. 209
- Schleyer, P.V.R.¹ Jiao, H.J.²

51
- 0033174939
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 3429
- Juselius, J.¹ Sundholm, D.²

52
- 0141876111
- (2000) Prog. NMR Spectrosc. , vol.36 , pp. 1
- Lazzeretti, P.¹

53
- 0004181672
- Q-Chem Inc.: Pittsburgh PA, development version
- (1998) Q-Chem.
- White, C.A.¹ Kong, J.² Maurice, D.R.³ Adams, T.R.⁴ Baker, J.⁵ Challacombe, M.⁶ Schwegler, E.⁷ Dombroski, J.P.⁸ Ochsenfeld, C.⁹ Oumi, M.¹⁰ Furlani, T.R.¹¹ Florian, J.¹² Adamson, R.D.¹³ Nair, N.¹⁴ Lee, A.M.¹⁵ Ishikawa, N.¹⁶ Graham, R.L.¹⁷ Warshel, A.¹⁸ Johnson, B.G.¹⁹ Gill, P.M.W.²⁰ Head-Gordon, M.²¹ more..

54
- 4243539377
- (1989) Chem. Phys. Lett. , vol.162 , pp. 165
- Ahlrichs, R.¹ Bär, M.² Häser, M.³ Horn, H.⁴ Kölmel, C.⁵

55
- 6944251055
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

56
- 0003569570
- Oxford University Press: New York, and references therein
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

57
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

58
- 4243553426
- (1988) Phys. Rev. B , vol.38 , pp. 3098
- Becke, A.D.¹

59
- 0000719180
- (1937) J. Phys. Radium , vol.8 , pp. 397
- London, F.¹

60
- 0000770899
- (1992) Theor. Chim. Acta , vol.83 , pp. 455
- Häser, M.¹ Ahlrichs, R.² Baron, H.P.³ Weis, P.⁴ Horn, H.⁵

61
- 0000045224
- (1992) Chem. Phys. Lett. , vol.191 , pp. 614
- Gauss, J.¹

62
- 0030568939
- (1996) Chem. Phys. Lett. , vol.260 , pp. 639
- Kollwitz, M.¹ Gauss, J.²

63
- 0032072508
- (1998) J. Chem. Phys. , vol.108 , pp. 8295
- Kollwitz, M.¹ Häser, M.² Gauss, J.³

64
- 26344435738
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

65
- 0003659226
- note

66
- 0003561567
- note

67
- 0034658125
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2153
- Ochsenfeld, C.¹

68
- 0003667495
- note

69
- 84890021933
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.F.¹ Bernardi, F.²

70
- 0000186728
- (1997) J. Chem. Phys. , vol.107 , pp. 6712
- Choi, C.H.¹ Kertesz, M.² Karpfen, A.³

71
- 0141803269
- (1999) Angew. Chem., Int. Ed. , vol.38 , pp. 3039
- Fechtenkötter, A.¹ Saalwächter, K.² Harbison, M.A.³ Müllen, K.⁴ Spiess, H.W.⁵

72
- 0003461218
- Elsevier: Oxford
- (1996) Comprehensive Supramolecular Chemistry
- Atwood, J.L.¹ Davies, J.E.D.² MacNicol, D.D.³ Vögtle, F.⁴ Lehn, J.-M.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.