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Interactions of Cationic and Neutral Molybdenum Complexes with β-Cyclodextrin H...
Lima, Sérgio; Gonçalves, Isabel S.; Ribeiro-Claro, Paulo; Pillinger, Martyn; Lopes, André D.; Ferreira, Paula; Teixeira-Dias, José J. C.; Rocha, JoãoThe inclusion compounds formed between β-cyclodextrin (β-CD) and the tetrafluoroborate salts [Cp‘Mo(η4-C6H8)(CO)2][BF4] and the neutral derivatives Cp‘Mo(η3-C6H7)(CO)2 [Cp‘ = Cp (η5-C5H5), Ind (η5-C9H7)] were studied by means of elemental analysis, FTIR spectroscopy, thermogravimetric analysis (TGA), powder X-ray diffraction (XRD), and magic-angle spinning (MAS) NMR (13C, 11B). Additional information concerning...
Oxygen-by-sulfur substitutions in glycine: conformational and vibrational effects
Carvalho, Luís A. E. Batista de; Marques, M. Paula M.; Teixeira-Dias, José J. C.Molecular geometries, energies, dipole moments and atomic charges of several conformations of glycine (NH2CH2C(O)OH) and its oxygen-by-sulfur substituted analogues (NH2CH2C(O)SH, NH2CH2C(S)OH and NH2CH2C(S)SH) were determined by ab initio MO calculations at the MP2/6-31G** level, and vibrational frequencies, infrared and Raman intensities were evaluated within the harmonic approximation, at the HF/6-31G** level...
Conformers, Vibrational Spectra and Laser-induced Rotamerization
Fausto, Rui; Teixeira-Dias, Jose J. C.; Gil, Francisco P. S. C.A6 initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH,CICOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative...
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