SCOPUS 정보 검색 플랫폼

Volumn 280, Issue 1-2, 2002, Pages 31-42

On the evaluation of thermal corrections to gas phase ab initio relative energies: Implications to the conformational analysis study of cyclooctane

(3) Dos Santos, Hélio F a,c,d Rocha, Willian R a,c,d De Almeida, Wagner B a,b,c

a Belo Horizonte (Brazil)

b FEDERAL UNIVERSITY OF MINAS GERAIS (Brazil)

c Martelos ^* (Brazil)

d FEDERAL UNIVERSITY OF JUIZ DE FORA (Brazil)

Author keywords

Ab initio; Conformational population; DFT; Low frequency modes; Thermal correction

Indexed keywords

CYCLOOCTANE; OCTANE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CONFORMATION; ELECTRON DIFFRACTION; GAS; QUANTUM MECHANICS; TEMPERATURE DEPENDENCE; THERMODYNAMICS;

EID: 0037097525 PISSN: 03010104 EISSN: None Source Type: Journal
DOI: 10.1016/S0301-0104(02)00562-1 Document Type: Article

Times cited : (33)

References (53)

1
- 0004117577
- Wiley-Interscience, New York
- (1965) Conformational Analysis
- Eliel, E.L.¹ Allinger, N.L.² Angyal, S.J.³ Morrison, G.A.⁴

2
- 0001064150
- (1974) Top. Curr. Chem. , vol.45 , pp. 169
- Anet, F.A.L.¹

3
- 0009465456
- (1978) Vib. Spectra Struct. , vol.7 , pp. 238
- Rounds, T.C.¹ Strauss, H.L.²

4
- 0004151408
- American Chemical Society, Washington, DC
- (1982) Molecular Mechanics
- Burkert, U.¹ Allinger, N.L.²

5
- 11744387198
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 3150
- Saunders, M.¹

6
- 84988075077
- (1988) J. Comput. Chem. , vol.9 , pp. 343
- Lipton, M.¹ Still, W.C.²

7
- 0043162336
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 4379
- Chang, G.¹ Guida, W.C.² Still, W.C.³

8
- 0001281433
- (1985) J. Mol. Struct. , vol.124 , pp. 343
- Brecknell, D.J.¹ Raber, D.J.² Ferguson, D.M.³

9
- 84986505705
- (1992) J. Comput. Chem. , vol.13 , pp. 525
- Ferguson, D.M.¹ Gould, I.R.² Glauser, W.A.³ Schroeder, S.⁴ Kollman, P.A.⁵

10
- 0001043503
- (1998) J. Comput. Chem. , vol.19 , pp. 524
- Rocha, W.R.¹ Pliego J.R., Jr.² Resende, S.M.³ Dos Santos, H.F.⁴ De Oliveira, M.A.⁵ De Almeida, W.B.⁶

11
- 0009494207
- (2000) Química Nova , vol.23 , pp. 600
- De Almeida, W.B.¹

12
- 33947491018
- (1964) J. Am. Chem. Soc. , vol.86 , pp. 4854
- Henrickson, J.B.¹

13
- 0000272007
- (1966) Acta Chem. Scand. , vol.20 , pp. 2689
- Almenningen, A.¹ Bastiansen, O.² Jensen, H.³

14
- 0000579416
- (1966) Helv. Chim. Acta , vol.49 , pp. 2492
- Dobler, M.¹ Dunitz, J.D.² Mugnoli, A.³

15
- 84982336052
- (1968) Helv. Chim. Acta , vol.51 , pp. 1514
- Bürgi, H.B.¹ Dunitz, J.D.²

16
- 0009499644
- (1971) Tetrahedron , vol.27 , pp. 1009
- Srinivasan, R.¹ Srikrishnan, T.²

17
- 0001584438
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 4424
- Anet, F.A.L.¹ Basus, V.J.²

18
- 0001236891
- (1977) J. Chem. Phys. , vol.66 , pp. 4041
- Meiboom, S.¹ Hewitt, R.C.² Luz, Z.³

19
- 0000103220
- (1981) J. Phys. Chem. , vol.85 , pp. 2476
- Pakes, P.W.¹ Rounds, T.C.² Strauss, H.L.³

20
- 0000455678
- (1985) J. Phys. Chem. , vol.89 , pp. 252
- Dorofeeva, O.V.¹ Mastryukov, V.S.² Allinger, N.L.³ Almenningen, A.⁴

21
- 0009497545
- Original Russian Zhu. Strukt. Khim 31 (1990) 167
- (1990) J. Struct. Chem. , vol.31 , pp. 153
- Dorofeeva, O.V.¹ Mastryukov, V.S.² Siam, K.³ Ewbank, J.D.⁴ Allinger, N.L.⁵ Schaefer, L.⁶

22
- 6944251055
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

23
- 85037474024
- Gaussian/DFT Supplement Manual

24
- 34250817103
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

25
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648

26
- 0001003383
- (1994) J. Phys. Chem. , vol.98 , pp. 1623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

27
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

28
- 0345491105
- (1993) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

29
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

30
- 36849115659
- (1971) J. Chem. Phys. , vol.54 , pp. 724
- Ditchfield, R.¹ Hehre, W.J.² Pople, J.A.³

31
- 0347170005
- (1972) J. Chem. Phys. , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

32
- 0000812163
- (1974) Mol. Phys. , vol.27 , pp. 209
- Hariharan, P.C.¹ Pople, J.A.²

33
- 85022583881
- (1980) Chem. Phys. Lett. , vol.76 , pp. 163
- Gordon, M.S.¹

34
- 33748545144
- (1973) Theoret. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

35
- 0001869942
- H.F. Schaefer III (Ed.), Plenum, New York
- (1976) Modern Theoretical Chemistry , vol.3 , pp. 1
- Dunning, T.H.¹ Hay, P.J.²

36
- 26844534384
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

37
- 0141509423
- (1980) J. Chem. Phys. , vol.72 , pp. 5639
- McLean, A.D.¹ Chandler, G.S.²

38
- 33746614482
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

39
- 3843146349
- (1993) J. Chem. Phys. , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning T.H., Jr.²

40
- 0004133516
- Gaussian, Inc, Pittsburgh, PA
- (1995) GAUSSIAN 94, Revision D.4
- Frisch, M.J.¹

41
- 0004133516
- Gaussian, Inc, Pittsburgh, PA
- (1998) GAUSSIAN 98, Revision A.6
- Frisch, M.J.¹

42
- 0004280030
- (2000) Thermochemistry in Gaussian
- Ochterski, J.W.¹

43
- 0003784072
- University Science Books, Sausalito
- (1997) Physical Chemistry, A Molecular Approach
- McQuarrie, D.A.¹ Simon, J.D.²

44
- 0003478456
- University Science Books, Sausalito
- (1999) Molecular Thermodynamics
- McQuarrie, D.A.¹ Simon, J.D.²

45
- 84986492909
- (1991) J. Comput. Chem. , vol.12 , pp. 266
- Truhlar, D.G.¹

46
- 0000973799
- (1969) Tetrahedron , vol.25 , pp. 2693
- Egmond, J.V.¹ Romers, C.²

47
- 0001257408
- (1998) J. Chem. Phys. , vol.108 , pp. 2315
- Ayala, P.Y.¹ Schlegel, H.B.²

48
- 0001405182
- and references therein
- (2000) J. Chem. Phys. , vol.112 , pp. 1221
- Chuang, Y.-Y.¹ Truhlar, D.G.²

49
- 37949047688
- (1771) J. Mol. Spectrosc. , vol.38 , pp. 415
- Truhlar, D.G.¹

50
- 0041840671
- (1979) J. Phys. Chem. , vol.83 , pp. 1915

51
- 0034622746
- (2000) J. Chem. Phys. , vol.113 , pp. 4206
- Duarte, H.A.¹ Dos Santos, H.F.² Rocha, W.R.³ De Almeida, W.B.⁴

52
- 0009466224
- Caxambu, MG, Brazil
- (2001) Annals of the XI Brazilian Symposium on Theoretical Chemistry
- Duarte, H.A.¹ Duani, H.² De Almeida, W.B.³

53
- 0009523577
- in press
- (2002) Theoret. Chem. Acc.
- Dos Santos, H.F.¹ De Almeida, M.V.² De Almeida, W.B.³

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