Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state

Solid state IR and Raman as well as aqueous solution state Raman spectra are reported for the linear di-amino acid peptide L-aspartyl-L-glutamic acid (L-Asp-L-Glu); the solution state Raman spectrum has also been obtained for the N,O-deuterated derivative. SCF-DFT calculations at the B3-LYP/cc-pVDZ level established that the structure and vibrational spectra of L-Asp-L-Glu can be interpreted using a model of the peptide with ten hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable continuum solvation method. The DFT calculations resulted in the computation of a stable zwitterionic structure, which displays trans-amide conformation. The vibrational spectra were computed at the optimised molecular geometry, enabling normal coordinate analysis, which yielded satisfactory agreement with the experimental IR and Raman data. Computed potential energy distributions of the normal modes provided detailed vibrational assignments.

The missing link between information and action: hastenings and delays as universal reactions to performance feedback

This chapter focuses on what the key decision makers in organizations decide after having received information on the current state of the organizational performance. Because of strong attributions to success and failure, it is impossible to predict in advance which concrete actions will occur. We can however find out what kinds of actions are decided upon by means of an organizational learning model that focuses on the hastenings and delays after performance feedback. As an illustration, the responses to performance signals by trainers and club owners in Dutch soccer clubs are analyzed.