SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 579, Issue 1-3, 2002, Pages 101-107

Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT

(7) Seidl, Peter R a Walkimar de M Carneiro, J b Glauco R Tostes, J c Dias, Jacques F d Pinto, Paulo S S d Costa, Valentim E U e Taft, Carlton A f

a FEDERAL UNIVERSITY OF RIO DE JANEIRO (Brazil)

b FLUMINENSE FEDERAL UNIVERSITY (Brazil)

c UNIVERSIDADE ESTADUAL DO NORTE FLUMINENSE DARCY RIBEIRO (Brazil)

d MILITARY INSTITUTE OF ENGINEERING (Brazil)

e FEDERAL UNIVERSITY OF RIO GRANDE DO SUL (Brazil)

f CENTRO BRASILEIRO DE PESQUISAS FÍSICAS (Brazil)

Author keywords

Chemical shifts; Conformational effects; DFT GIAO; Half cage alcohols; Hyperconjugation; NMR

Indexed keywords

ALCOHOL DERIVATIVE; CARBON; HYDROXYL GROUP; ORGANIC COMPOUND; OXYGEN;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BINDING; CONFORMATIONAL TRANSITION; ELECTRICITY; ENERGY; GEOMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 0036498507 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(01)00720-5 Document Type: Article

Times cited : (15)

References (55)

1
- 0003615840
- Deerfield Beach, Verlag
- (1982) Stereochemical Applications of NMR Studies in Rigid Bicyclic Systems
- Marchand, A.P.¹

2
- 0000610168
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 4170
- Houk, K.N.¹ Esterowicz, J.E.² Wu, Y.-D.³ Fugelsang, C.D.⁴ Mitchele, D.B.⁵

3
- 0033213866
- (1999) J. Mol. Struct. (Theochem) , vol.488 , pp. 151
- Seidl, P.R.¹ Tostes, J.G.R.² Carneiro, J.W.D.M.³ Costa, V.E.U.⁴ e Silva, C.H.T.D.P.⁵ Pinto, P.S.S.⁶ Lie, S.K.⁷ Taft, C.A.⁸

4
- 0035918005
- (2001) J. Mol. Struct. (Theochem) , vol.539 , pp. 163
- Seidl, P.¹ Carneiro, J.W.D.M.² Tostes, J.G.R.³ Dias, J.F.⁴ Taft, C.A.⁵

5
- 0008339210
- accepted for publication
- Tostes, J.G.R.¹ Dias, J.F.² Seidl, P.R.³ Carneiro, J.W.D.M.⁴ Taft, C.A.⁵

6
- 0008383954
- (1961) J. Am. Chem. Soc. , vol.83 , pp. 2938
- Kivelson, D.¹ Winstein, S.² Bruck, P.³ Hansen, R.L.⁴

7
- 0000973083
- (1965) J. Am. Chem. Soc. , vol.87 , pp. 5247
- Winstein, S.¹ Carter, P.² Anet, F.A.L.³ Bourne, A.J.R.⁴

8
- 33947488240
- (1965) J. Am. Chem. Soc. , vol.87 , pp. 5249
- Anet, F.A.L.¹ Bourne, A.J.R.² Carter, P.³ Winstein, S.⁴

9
- 33947484459
- (1965) J. Am. Chem. Soc. , vol.87 , pp. 5250
- Anet, F.A.L.¹ Bourne, A.J.R.²

10
- 0008360602
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 5449
- Anet, F.A.L.¹ Dekmezian, A.²

11
- 0001125693
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 2330
- Ermer, O.¹ Mason, A.S.² Anet, F.A.L.³ Miura, S.⁴

12
- 0034728474
- (2000) J. Mol. Struct. , vol.519 , pp. 37
- Costa, V.E.U.¹ Alifantes, J.² Mascarenhas, Y.P.³ De Paula e Silva, C.H.T.⁴ Seidl, P.R.⁵

13
- 0001963406
- (1960) Chem. Ind. , pp. 405
- Bruck, P.¹ Thompson, D.² Winstein, S.³

14
- 0008314582
- (1960) J. Am. Chem. Soc. , vol.82 , pp. 5195
- Soloway, S.B.¹ Damiana, A.M.² Sims, J.M.³ Bluestone, H.⁴ Lidov, R.E.⁵

15
- 37049056971
- (1961) J. Am. Chem. Soc. , vol.84 , pp. 4809
- Bird, C.W.¹ Cookson, R.C.² Crundwell, E.³

16
- 0008302234
- (1972) J. Org. Chem. , vol.94 , pp. 2171
- Howe, R.K.¹ Carter, P.² Winstein, S.³

17
- 0032493784
- (1998) Tetrahedron: Assymetry , vol.9 , pp. 2579
- Costa, V.E.U.¹ Alifantes, J.² Martins, J.E.D.³

18
- 0032376687
- (1998) Magn. Reson. Chem. , vol.36 , pp. 261
- Seidl, P.R.¹ Leal, K.Z.² Costa, V.E.U.³ Möllmann, E.S.⁴

19
- 0001812553
- (1998) Magn. Reson. Chem. , vol.36 , pp. 93
- Barfield, M.¹

20
- 0030884038
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 8699
- Barfield, M.¹ Fagemess, P.²

21
- 0001309241
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 4747
- Barfield, M.¹ Yamamura, S.²

22
- 0002803628
- J.A. Tossell (Ed.), Kluwer, Boston
- (1993) Nuclear Magnetic Shieldings and Molecular Structure , pp. 523
- Barfield, M.¹

23
- 0001150918
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 6916
- Barfield, M.¹

24
- 84989005760
- (1993) Magn. Reson. Chem. , vol.31 , pp. 75
- Jiao, D.¹ Barfield, M.² Hruby, V.J.³

25
- 0028188303
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 453
- De Dios, A.C.¹ Oldfield, E.²

26
- 0027308278
- (1993) Science , vol.260 , pp. 1491
- De Dios, A.C.¹ Pearson, J.G.² Oldfield, E.³

27
- 0001614640
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 9768
- De Dios, A.C.¹ Pearson, J.G.² Oldfield, E.³

28
- 0033074699
- (1999) Magn. Reson. Chem. , vol.37 , pp. 110
- Smith, W.B.¹ Amezcua, C.A.²

29
- 0031361634
- (1997) J. Phys. Chem. A , vol.101 , pp. 9756
- Hricovini, M.¹ Malkina, O.L.² Bĺzik, F.³ Nagy, L.T.⁴ Malkin, V.G.⁵

30
- 40749094858
- (1974) Mol. Phys. , vol.27 , pp. 789
- Ditchfield, R.¹

31
- 0034144847
- (2000) Magn. Reson. Chem. , vol.38 , pp. 149
- Kupka, T.¹ Pastema, G.² Jaworska, M.³ Karali, A.⁴ Dais, P.⁵

32
- 0030522155
- (1996) Magn. Reson. Chem. , vol.34 , pp. 929
- Axt, M.¹ Costa, V.E.U.²

33
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

34
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

35
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

36
- 11744305193
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hinton, J.F.² Pulay, P.³

37
- 1242268874
- (1996) J. Chem. Phys. , vol.104 , pp. 5497
- Cheeseman, J.R.¹ Trucks, G.W.² Keith, T.A.³ Ftisch, M.J.⁴

38
- 0032622801
- (1999) Magn. Reson. Chem. , vol.37 , pp. 31
- Peralta, J.E.¹ Contreras, R.H.² Taurian, O.E.³ Ortiz, F.S.⁴ Kowalewski, D.G.⁵ Kowalewski, V.J.⁶

39
- 0033084268
- (1999) Magn. Reson. Chem. , vol.37 , pp. 167
- Adcock, W.¹ Lunsmann, D.² Peralta, J.E.³ Contreras, R.H.⁴

41
- 0003693683
- (1998) Atualidades de Físico-Química Orgânica , pp. 127
- Seidl, P.R.¹ Tostes, J.G.R.² Carneiro, J.W.D.M.³ Taft, C.A.⁴ Costa, V.E.U.⁵

42
- 0027991647
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 7784
- De Dios, A.C.¹ Laws, D.D.² Oldfield, E.³

43
- 4243512260
- (1985) Anais Assoc. Bras. Quim. , vol.36-37 , pp. 32
- Carneiro, J.W.D.M.¹ Seidl, P.R.²

44
- 0000150457
- (1990) J. Mol. Struct. (Theochem) , vol.204 , pp. 183
- Seidl, P.R.¹ Leal, K.Z.² Carneiro, J.W.D.M.³ Tostes, J.G.R.⁴ Taft, C.A.⁵ Hammond, B.L.⁶ Lester Jr., W.A.⁷

45
- 0003438540
- Cornell University Press, New York
- (1960) The Nature of the Chemical Bond, 3rd ed. , pp. 309
- Pauling, L.¹

46
- 0001811452
- (1996) J. Mol. Struct. (Theochem) , vol.388 , pp. 85
- Tostes, J.R.¹ Seidl, P.R.² Taft, C.A.³ Lie, S.K.⁴ Carneiro, J.W.D.M.⁵ Brown, W.⁶ Lester Jr., W.A.⁷

47
- 33845375513
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 2157
- Forsythe, D.A.¹ Young, J.R.²

48
- 0000084483
- (2000) J. Am. Chem. Soc. , vol.114 , pp. 10246
- Lambert, J.B.¹ Singer, R.A.²

49
- 0034195903
- (2000) Magn. Reson. Chem. , vol.38 , pp. 395
- Della, E.W.¹ Lochert, I.J.² Peralta, J.E.³ Contreras, R.H.⁴

50
- 0029891974
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 3761
- Rauk, A.¹ Sorensen, T.S.² Maerler, C.³ Carneiro, J.W.D.M.⁴ Sieber, S.⁵ Schleyer, P.V.R.⁶

51
- 0008610602
- (1996) Shielding: Overview of Theoretical Methods Ecyclopaedia Magn. Reson , vol.7 , pp. 4307
- Webb, G.A.¹

52
- 0001475343
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 9519
- Tolbert, L.M.¹ Ogle, M.E.²

53
- 0028188303
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 11485
- De Dios, A.C.¹ Oldfield, E.²

54
- 0005850776
- (1997) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 1751
- Abraham, R.J.¹ Warne, M.A.² Griffiths, L.³

55
- 0002862938
- (1999) Progr. Nucl. Magn. Reson. Spectrosc. , vol.35 , pp. 85
- Abraham, R.J.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.