Ab initio Study on Ionization Energies of 3-Amino-1-propanol |
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Authors: | Ke-dong Wang Ying-bin Jia Zhen-jiang Lai Yu-fang Liu |
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Affiliation: | College of Physics and Information Engineering, Henan Key Laboratory Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China |
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Abstract: | Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the in-tramolecular OH…N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molec-ular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of pho-toelectron spectra is interpreted. |
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Keywords: | Ab initio 3-amino-1-propanol conformer Vertical ionization energy Hydrogen bond Natural bond orbital |
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