N. Charton,A. Feldermann,A. Theis,M. H. Stenzel,T. P. Davis,C. Barner‐Kowollik,Initiator efficiency of 2,2′‐azobis(isobutyronitrile) in bulk dodecyl acrylate free‐radical polymerizations over a wide conversion and molecular weight range (2004) 42(20) 5170–5179

The original article to which this Erratum refers was published in J Polym Sci Part A: Polym Chem (2004) 42(20) 5170–5179. No abstract.     

Topological properties of the peptide bond in glycyl-L-threonine dihydrate based on a fast synchrotron/CCD-diffraction experiment at 100 K

The charge density of glycyl-L-threonine dihydrate is extracted from a synchrotron data set of 98405 reflections collected at 100 K with a Bruker CCD area detector up to a resolution of d=0.38 A (sintheta/lambda = 1.32 A 1). The data are interpreted in terms of the "rigid pseudoatom" model. The topology of the experimental density is analyzed and compared with the topology obtained experimentally for the constituting amino acids and to that derived from Hartree-Fock calculations for the isolated molecule. All critical points of the electron density at the covalent and hydrogen bonds, as well as those of the Laplacian, were located, thereby deriving quantitative topological data for the peptide and side chain bonds. Bond topological indices in the dipeptide compare well with those of the corresponding bonds in the building amino acids, thus suggesting transferability of electronic properties of atoms and functional groups when these are derived by Bader's partitioning. Discrepancies between theoretical and experimental results could be attributed to crystal field effects.     

Calculation of the frequencies and intensities in the infrared and raman spectra of cyclopropenone

By using the values of the vibrational frequencies of normal and deuterated cyclopropenone (II-d₀ , II-d₂ ) and ¹⁶ O-and ¹⁸ O-substituted dimethylcyclopropenone (III) as -well as the infrared and Raman intensities of II a consistent set of force constants has been derived for the cyclopropenone skeleton. The derived values show that the zwitterionic form makes a substantial contribution to the electronic ground state of the molecule. The combined frequency and intensity calculation - simulation of the infrared and the Raman spectrum - is shown to be a good method for making a proper assignment of calculated and observed vibrations and deriving realistic sets of force constants.