Showing papers by "Gaetano Granozzi published in 1980"
TL;DR: In this paper, the conformational data from x-ray and nmr investigations on peptides containing α,β-unsaturated residues are discussed on the basis of these theoretical results.
Abstract: Conformational energy calculations on the N-acetyl-N′-methylamides of dehydroalanine and N-methyldehydroalanine indicate that their conformational behavior is very different from that of the corresponding saturated compounds. The conformational data in the literature from x-ray and nmr investigations on peptides containing α,β-unsaturated residues are discussed on the basis of these theoretical results.
43 citations
13 citations
TL;DR: In this paper, the assignment of the bands to the ionization events is based on experimental criteria as well as on the results of “ab initio” calculations, and the agreement between computed and measured ionization energies appears satisfactory when the effect of the relaxation terms, especially important for ionization processes originating from predominantly metal orbitals, is taken into account.
10 citations
TL;DR: In this article, the energy splitting of photoelectron bands representing carbonyl oxygen lone pairs is due to a "through-bond" interaction mechanism, and the magnitude of the splitting depends upon the α-alkyl substitution.
7 citations
TL;DR: In this paper, HeI and HeII excited photoelectron spectra of N-acetyldehydroalanine (2-ACetylaminoprop-2-enoic acid) are presented and discussed, and the major perturbation with respect to the reference molecules arises from the interaction between the acetamido-and vinyl groups.
Abstract: HeI and HeII excited photoelectron spectra of N-acetyldehydroalanine (2-acetylaminoprop-2-enoic acid) are presented and discussed. Assignments are proposed by comparison with acetamide and acrylic acid and by analysis of the relative band intensities in the two spectra. The major perturbation with respect to the reference molecules arises from the interaction between the acetamido- and vinyl groups.
6 citations
TL;DR: In this paper, the photoelectron spectra of the methyltin chlorides Sn(CH3)3Cl and Sn( CH3)2Cl2 are reported and a reassignment of the spectra is suggested based on the variation of relative intensity patterns on passing from He(I) to He(II) excitation.
Abstract: He(I) and He(II) excited photoelectron spectra of the methyltin chlorides Sn(CH3)3Cl and Sn(CH3)2Cl2 are reported. On the basis of the variation of relative-intensity patterns on passing from He(I) to He(II) excitation, a reassignment of the spectra is suggested.
3 citations
TL;DR: In this paper, a disorder function for triple-layer structures containing stacking faults was developed and applied to the elucidation of the structure of δ-TiCl 3, where the model included the effect of the finite size of crystallites.
2 citations
2 citations
TL;DR: In this paper, the energy splitting of photoelectron bands representing carbonyl oxygen lone pairs is due to a "through-bond" interaction mechanism, and the magnitude of the splitting depends upon the α-alkyl substitution.
Abstract: Photoelectron spectra of malonic, methylmalonic and diethylmalonic acids are reported. The energy splitting of photoelectron bands representing carbonyl oxygen lone pairs is due to a “through-bond” interaction mechanism. The magnitude of the splitting depends upon the α-alkyl substitution because of conformational effects.