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Volumn 16, Issue 1, 1998, Pages 77-83

Post-Hartree-Fock MP2 and density functional theory derived structure and vibrations of 1,2-dithiole-2-thione and 1,2-dithiole-3-one

(2) Fabian, J a Herzog, K a

a DRESDEN UNIVERSITY OF TECHNOLOGY (Germany)

Author keywords

Ab initio; Density functional theory; Electronic structure; Fundamental vibrational modes; Molecular geometry; Post Hartree Fock theory; Quantum chemistry; Sulfur heterocycles

Indexed keywords

EID: 0002682570 PISSN: 09242031 EISSN: None Source Type: Journal
DOI: 10.1016/S0924-2031(97)00043-X Document Type: Article

Times cited : (13)

References (46)

1
- 11644290052
- B.A. Hess Jr., L.J. Schaad, P. Čársky, R. Zahradník, Chem. Rev. 86 (1986) 709.
- (1986) Chem. Rev. , vol.86 , pp. 709
- Hess B.A., Jr.¹ Schaad, L.J.² Čársky, P.³ Zahradník, R.⁴

2
- 0347886979
- N.C. Handy, J.F. Gaw, E.D. Simandiras, J. Chem. Soc. Faraday Trans. 2 83 (1987) 1572.
- (1987) J. Chem. Soc. Faraday Trans. 2 , vol.83 , pp. 1572
- Handy, N.C.¹ Gaw, J.F.² Simandiras, E.D.³

3
- 37049085118
- R.D. Amos, J.F. Gaw, N.C. Handy, J. Chem. Soc, Faraday Trans. 2 84 (1988) 1247.
- (1988) J. Chem. Soc, Faraday Trans. 2 , vol.84 , pp. 1247
- Amos, R.D.¹ Gaw, J.F.² Handy, N.C.³

4
- 85005470381
- J.A. Pople, A.P. Scott, M.W. Wong, L. Radom, Israel J. Chem. 33 (1993) 345.
- (1993) Israel J. Chem. , vol.33 , pp. 345
- Pople, J.A.¹ Scott, A.P.² Wong, M.W.³ Radom, L.⁴

5
- 36449008977
- L.A. Curtiss, K. Raghavacheri, J.A. Pople, J. Chem. Phys. 103 (1995) 4192.
- (1995) J. Chem. Phys. , vol.103 , pp. 4192
- Curtiss, L.A.¹ Raghavacheri, K.² Pople, J.A.³

6
- 0011083273
- A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502.
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

7
- 9344269016
- and references therein
- G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093, and references therein.
- (1995) J. Phys. Chem. , vol.99 , pp. 3093
- Rauhut, G.¹ Pulay, P.²

8
- 0030121857
- J. Wang, B.G. Johnson, R.J. Boyd, L.A. Eriksson, J. Phys. Chem. 100 (1996) 6317.
- (1996) J. Phys. Chem. , vol.100 , pp. 6317
- Wang, J.¹ Johnson, B.G.² Boyd, R.J.³ Eriksson, L.A.⁴

9
- 0030570305
- M.W. Wong, Chem. Phys. Lett. 256 (1996) 391.
- (1996) Chem. Phys. Lett. , vol.256 , pp. 391
- Wong, M.W.¹

10
- 0030189666
- X. Zhou, C.J.M. Wheless, R. Liu, Vibrat. Spectrosc. 12 (1996) 53.
- (1996) Vibrat. Spectrosc. , vol.12 , pp. 53
- Zhou, X.¹ Wheless, C.J.M.² Liu, R.³

11
- 0030101993
- R. Liu, A.S. VanBuren, P.R. Moody, J.A. Krauser, D.R. Tate, J.A. Clark, Spectrochim. Acta 52A (1996) 279.
- (1996) Spectrochim. Acta , vol.52 A , pp. 279
- Liu, R.¹ Vanburen, A.S.² Moody, P.R.³ Krauser, J.A.⁴ Tate, D.R.⁵ Clark, J.A.⁶

12
- 0031591331
- L.A. Curtiss, K. Raghavachari, P.C. Redfern, J.A. Pople, Chem. Phys. Lett. 270 (1997) 419.
- (1997) Chem. Phys. Lett. , vol.270 , pp. 419
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

13
- 0002098375
- C.Th. Pederson, Adv. Heterocycl. Chem. 31 (1982) 63.
- (1982) Adv. Heterocycl. Chem. , vol.31 , pp. 63
- Pederson, C.Th.¹

14
- 84944062419
- Pergamon
- D.M. McKinnon in Comprehensive Heterocyclic. Chemistry II, A Review of Literature 1982-1995, Pergamon, 1996, p. 569.
- (1996) Comprehensive Heterocyclic. Chemistry II, A Review of Literature 1982-1995 , vol.2 , pp. 569
- McKinnon, D.M.¹

15
- 0001135915
- D. Diel, H. Meyer, A. Schweig, B.A. Hess Jr., J. Fabian, J. Amer. Chem. Soc. 111 (1989) 7651.
- (1989) J. Amer. Chem. Soc. , vol.111 , pp. 7651
- Diel, D.¹ Meyer, H.² Schweig, A.³ Hess B.A., Jr.⁴ Fabian, J.⁵

16
- 0007896982
- M. Mann, J. Fabian, Int. J. Quantum. Chem. 60 (1996) 859.
- (1996) Int. J. Quantum. Chem. , vol.60 , pp. 859
- Mann, M.¹ Fabian, J.²

17
- 0000780690
- V. Jonas, G. Frenking, Chem. Phys. Lett. 117 (1991) 175.
- (1991) Chem. Phys. Lett. , vol.117 , pp. 175
- Jonas, V.¹ Frenking, G.²

18
- 0030582807
- L. Gonzáles, O. Mó, M. Yáñez, Chem. Phys. Lett. 263 (1996) 407.
- (1996) Chem. Phys. Lett. , vol.263 , pp. 407
- Gonzáles, L.¹ Mó, O.² Yáñez, M.³

19
- 0026501721
- Th.W. Kensler, J.D. Goopman, D.L. Eaton, J.Th. Curphey, J. Thomas, B.D. Roebuck, Carcinogenesis 13 (1992) 95.
- (1992) Carcinogenesis , vol.13 , pp. 95
- Kensler, Th.W.¹ Goopman, J.D.² Eaton, D.L.³ Curphey, J.Th.⁴ Thomas, J.⁵ Roebuck, B.D.⁶

20
- 0037645390
- R. Mayer, P. Wittig, J. Fabian, R. Heitmüller, Chem. Ber. 97 (1964) 654.
- (1964) Chem. Ber. , vol.97 , pp. 654
- Mayer, R.¹ Wittig, P.² Fabian, J.³ Heitmüller, R.⁴

21
- 0347886978
- J. Fabian, R. Mayer, Chem. Ind. (1966) 1962.
- (1966) Chem. Ind. , pp. 1962
- Fabian, J.¹ Mayer, R.²

22
- 0347886977
- D. Gentric, P. Saumagne, Int. J. Sulfur Chem. 2A (1972) 15.
- (1972) Int. J. Sulfur Chem. , vol.2 A , pp. 15
- Gentric, D.¹ Saumagne, P.²

23
- 0003622715
- Elsevier, Amsterdam
- J.M. Seminario and P. Politzer (Eds.), Modern Density Functional Theory. A Tool for Chemistry; Elsevier, Amsterdam, 1995
- (1995) Modern Density Functional Theory. A Tool for Chemistry
- Seminario, J.M.¹ Politzer, P.²

24
- 0347256564
- K.B. Lipkowitz and D.B. Boyd (Eds.), Chapt. 4, VCH, New York
- J. Bartolotti and K. Flurcuck, in K.B. Lipkowitz and D.B. Boyd (Eds.), Reviews in Computational Chemistry, Vol. 7, Chapt. 4, VCH, New York, 1996
- (1996) Reviews in Computational Chemistry , vol.7
- Bartolotti, J.¹ Flurcuck, K.²

25
- 0030218597
- W. Kohn, A.D. Becke, R.G. Parr, J. Phys. Chem. 100 (1996) 12974.
- (1996) J. Phys. Chem. , vol.100 , pp. 12974
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

26
- 34250817103
- A.D. Becke, J. Chem. Phys. 98 (1993) 1372, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

27
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. 37B (1988) 785.
- (1988) Phys. Rev. , vol.37 B , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

28
- 4243809876
- Ch.W. Bauschlicher Jr., H. Partridge, Chem. Phys. Lett. 240 (1995) 533.
- (1995) Chem. Phys. Lett. , vol.240 , pp. 533
- Bauschlicher Ch.W., Jr.¹ Partridge, H.²

29
- 84873055189
- J. Wiley, New York
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople Ab initio Molecular Orbital Theory, J. Wiley, New York, 1986
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

30
- 0003981415
- (Eds. K.B. Lipkowitz, D.B. Boyd), VCH Publ., New York, and references therein
- R.H. Bartlett and J.F. Stanton, in Rev. Comput. Chem., Vol. 5 (Eds. K.B. Lipkowitz, D.B. Boyd), VCH Publ., New York, 1994, and references therein.
- (1994) Rev. Comput. Chem. , vol.5
- Bartlett, R.H.¹ Stanton, J.F.²

31
- 0010922186
- Gaussian, Inc., Pittsburgh PA, USA
- Gaussian 94, Revision B.2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B. G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh PA, USA, 1995.
- (1995) Gaussian 94, Revision B.2
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Cioslowski, J.¹⁶ Stefanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

32
- 0011190497
- P. von Ragué Schleyer, Chr. Maerker, A. Dransfeld, H.H. Jiao, N.J.R. van Eikema Hommes, J. Am. Chem. Soc. 118 (1996) 6317.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6317
- Von Ragué Schleyer, P.¹ Maerker, C.² Dransfeld, A.³ Jiao, H.H.⁴ Van Eikema Hommes, N.J.R.⁵

33
- 0011083499
- A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
- (1988) Chem. Rev. , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

34
- 0004025318
- Theoretical Chemistry Institute, University of Wisconsin, Madison, WI
- E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO 4.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI 1996.
- (1996) NBO 4.0
- Glendening, E.D.¹ Badenhoop, J.K.² Reed, A.E.³ Carpenter, J.E.⁴ Weinhold, F.⁵

35
- 84982337517
- F. Boberg, Liebigs Ann. Chem. 693 (1966) 212.
- (1966) Liebigs Ann. Chem. , vol.693 , pp. 212
- Boberg, F.¹

36
- 85033914621
- (Ed. A.R. Katritzky) Acad. Press
- R. Zahradník in Advances in Heterocyclic Chemistry (Ed. A.R. Katritzky) Vol 5, Acad. Press, 1965
- (1965) Advances in Heterocyclic Chemistry , vol.5
- Zahradník, R.¹

37
- 84981877463
- R. Mayer, H. Hartmann, J. Fabian, A. Mehlhorn, Z. Chem. 7 (1967) 209.
- (1967) Z. Chem. , vol.7 , pp. 209
- Mayer, R.¹ Hartmann, H.² Fabian, J.³ Mehlhorn, A.⁴

38
- 33751058027
- B. Ma, J.-H. Lii, H.F. Schaefer III, N.L. Allinger, J. Phys. Chem. 100 (1996) 8763.
- (1996) J. Phys. Chem. , vol.100 , pp. 8763
- Ma, B.¹ Lii, J.-H.² Schaefer H.F. III³ Allinger, N.L.⁴

39
- 33751157732
- P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

40
- 0002324442
- A.A. El-Azhary, Spectrochim. Acta 52A (1996) 33.
- (1996) Spectrochim. Acta , vol.52 A , pp. 33
- El-Azhary, A.A.¹

41
- 0002081268
- C.H. Wei, Acta Cryst 41C (1985) 1768.
- (1985) Acta Cryst , vol.41 C , pp. 1768
- Wei, C.H.¹

42
- 0010221752
- P.K. Mogensen, O. Simonsen, C.E. Wainwright, A.E. Underhill, Acta Cryst. 47C (1991) 1905.
- (1991) Acta Cryst. , vol.47 C , pp. 1905
- Mogensen, P.K.¹ Simonsen, O.² Wainwright, C.E.³ Underhill, A.E.⁴

43
- 0004059583
- Akademiai Kiado, Budapest
- I. Hargittai, The Structure of Volatile Sulphur Compounds, p. 12, Akademiai Kiado, Budapest 1985.
- (1985) The Structure of Volatile Sulphur Compounds , pp. 12
- Hargittai, I.¹

44
- 37049105670
- P. Rosmus, H. Bock, J. Chem. Soc., Chem. Comm. (1979) 334.
- (1979) J. Chem. Soc., Chem. Comm. , pp. 334
- Rosmus, P.¹ Bock, H.²

45
- 0006162457
- K. Herzog, J. Fabian, Z. Phys. Chem. 191 (1995) 159.
- (1995) Z. Phys. Chem. , vol.191 , pp. 159
- Herzog, K.¹ Fabian, J.²

46
- 0345995503
- J. Fabian, B.A. Hess Jr., Z. Chem. 30 (1990) 65.
- (1990) Z. Chem. , vol.30 , pp. 65
- Fabian, J.¹ Hess B.A., Jr.²

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