Electronic structure and conformational flexibility of D-cycloserine
作者： Antonello Filippi , Caterina Fraschetti , Felice Grandinetti , Maurizio Speranza , Aurora Ponzi
DOI: 10.1039/C5CP01471A
关键词: X-ray photoelectron spectroscopy 、 Molecular physics 、 Natural bond orbital 、 Electronic structure 、 Spectral line 、 Valence (chemistry) 、 Chemistry 、 Photoemission spectroscopy 、 Crystallography 、 Ionization energy 、 Conformational isomerism
摘要: The first comprehensive investigation of the effect conformational flexibility gaseous D-cycloserine on valence and core electronic structures is reported here. seven most stable conformers among twelve calculated at MP2/6-311++G** level theory were assumed to properly describe properties investigated compound. Taking into account contribution these isomers, photoelectron spectrum (UPS) was simulated by Outer Valence Green' s Function (OVGF) method. A different sensitivity towards outermost bands exhibited in spectrum. comparison theoretical UPS with experimental one allowed a detailed assignment spectral region. composition bonding relevant MOs analyzed terms leading Natural Bond Orbital (NBO) contributions HF/6-311++G** canonical MOs. C1s, N1s, O1s spectra (XPS) theoretically calculating vertical Ionization Energies (IEs) using ΔSCF approach. IE chemical shift spread XPS components associated various conformers, which expected affect spectra, could be evaluated XPS, thus providing new insight structure. results ones unraveled that atomic are not mixed D-cycloserine, specific vibronic structure should play crucial role determining relative intensities band shapes observed experiment.
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