Potential energy surface conformational stability

F. Y. Naumkin andF. R. W. McCourt,/. Chem. Phys., 107,1185,5702 (1997). A Study of the ArCl2 van der Waals Complex Ab Initio-Based Potential Energy Surfaces, the Relative Stability of Conformers, and the Hidden Microwave Spectrum. 

To explore the relevance of symmetry allowed conformations to chemically real structures it is necessary to locate steric-energy minima in a potential energy surface that spans all possible conformations. A variety of computational techniques [210] are available, commonly combined with experimental results retrieved from structural databases [211]. Such procedures have revealed the occurrence of countless different rotamers and conformers, arising from pseudorotation and conformational inversion under special environmental conditions. In addition, situations of disorder in the crystalline state are symptomatic in many cases, of the stabilization of variable intermediate forms. 

Although H-bonding interactions are typically invoked as a major contribution to secondary structure formation in /3-peptides, the extent to which these interactions contribute to conformational stability is unclear.258 Should the monomer s torsional potential energy surface be sufficiently biased or solvophobic... 

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