Controlling the frequency of macrocyclic ring rotation in benzylic amide [2]catenanes

Journal of the American Chemical Society

Volumn 120, Issue 26, 1998, Pages 6458-6467

  Leigh, David A ^a,c   Murphy, Aden ^a,c   Smart, John P ^a   Deleuze, Michael S ^b   Zerbetto, Francesco ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MACROCYCLIC COMPOUND;

ARTICLE; CALCULATION; DRUG STRUCTURE; IN VITRO STUDY; MODEL; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM MECHANICS; TEMPERATURE; THERMODYNAMICS;

EID: 0032496950     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja974065m     Document Type: Article

References (52)

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51. Deleuze, M. S.; Leigh, D. A.; Zerbetto, F. Manuscript in preparation. In this paper a full description of the many minima energy structures and transition states of the benzylic amide catenanes will be given along with full details of the modeling methods.
52. For the purposes of this study, a transition state is defined as a point on the potential energy surface whose energy gradient with respect to nuclear displacements is zero and whose Hessian matrix is characterized by only one negative eigenvalue.