| 邻二氮杂苯-水复合物氢键相互作用的理论研究 |
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Structure and Properties of the Hydrogen Bond Complex Between Pyridazine and Water |
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| Huang Fanqqian,Li Quan. Structure and Properties of the Hydrogen Bond Complex Between Pyridazine and Water[J]. Chinese Journal of Chemical Physics, 2005, 18(6): 957-961. DOI: 10.1088/1674-0068/18/6/957-961 |
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| Authors: | Huang Fanqqian Li Quan |
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| Affiliation: | {{each article.affiliations aff i}} {{if aff.addressEn && aff.addressEn != ""}} {{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}} {{/each}} |
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| Abstract: | ![]()
The hydrogen bond structure and interaction energy on the ground state of pyridazine and water complex are studied with B3LYP and MP2 method. All calculations show that there are strong interactions for a hydrogen bond N…H-O and large red-shifts for the symmetric H-O stretching vibrational frequencies in the pyridazine and water complex. The first singlet 1(n, π ) and 1(π,π) vertical excitations of the monomer pyridazine and the hydrogen bond between a pyridazine molecule and a water molecule have been investigated with time-dependent density functional theory TDB3LYP method. |
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| Keywords: | Pyridazine Hydrogen bond Vertical excitations Density functional theory |
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