Investigations on the dynamic properties of 25,26,27,28-tetraalkoxycalix[4]arenes: Para-substituent- And solvent-dependent properties of paco conformers and determination of thermodynamic parameters of the pinched conelpinched cone conversion

Journal of the Chemical Society. Perkin Transactions 2

Volumn , Issue 7, 1997, Pages 1471-1478

  Soi, Antonio ^a   Bauer, Walter ^a   Mauser, Harald ^a   Moll, Claus ^a   Hampel, Frank ^a   Hirsch, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347800953     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (43)

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18. For our semiempirical calculations we used the VAMP program package: G. Rauhut, A. Alex, J. Chandrasekhar, T. Steinke, W. Sauer, B. Beck, M. Hutter, P. Gedeck and T. Clark, VAMP7.0, Oxford Molecular Ltd., Madawar Centre, Oxford Science Park, Standford-on-Thames, Oxford, OX4 4GA, UK, 1996; (a) MNDO: J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 1977, 99, 4899; (b) PM3: J. J. Stewart, J. Comput. Chem., 1989, 10, 209; 221.
19. For our semiempirical calculations we used the VAMP program package: G. Rauhut, A. Alex, J. Chandrasekhar, T. Steinke, W. Sauer, B. Beck, M. Hutter, P. Gedeck and T. Clark, VAMP7.0, Oxford Molecular Ltd., Madawar Centre, Oxford Science Park, Standford-on-Thames, Oxford, OX4 4GA, UK, 1996; (a) MNDO: J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 1977, 99, 4899; (b) PM3: J. J. Stewart, J. Comput. Chem., 1989, 10, 209; 221.
20. For our semiempirical calculations we used the VAMP program package: G. Rauhut, A. Alex, J. Chandrasekhar, T. Steinke, W. Sauer, B. Beck, M. Hutter, P. Gedeck and T. Clark, VAMP7.0, Oxford Molecular Ltd., Madawar Centre, Oxford Science Park, Standford-on-Thames, Oxford, OX4 4GA, UK, 1996; (a) MNDO: J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 1977, 99, 4899; (b) PM3: J. J. Stewart, J. Comput. Chem., 1989, 10, 209; 221.
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23. PIMM: H. J. Lindner, Tetrahedron, 1972, 30, 1127; A. E. Smith and H. J. Lindner, J. Comput.-Aided Mol. Des., 1991, 5, 235; M. Kroeker, PhD Thesis, Technische Hochschule, Darmstadt, 1994.
24. 10 The numbers denote the anisole units whereby 0 accounts for a non inverted anisole ring and 1 accounts for an inverted one. The letters A and B mark the position of the methoxy group attached to the corresponding benzene ring. A denotes a methoxy group pointing outward and B denotes a methoxy group pointing inward the cavity.
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26. We used the PM3 structure as a model because its higher symmetry facilitates such qualitative geometrical considerations.
27. Values taken from ref. 11.
28. 11
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