Ab initio study of the structure,cooperativity, and vibrational properties of HNC ternary complexes with two HF molecules |
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| Authors: | Qingzhong Li Xiulin An Jianbo Cheng Baoan Gong Jiazhong Sun |
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| Affiliation: | 1. The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology , Yantai University , Yantai 264005, PR, China liqingzhong1990@sina.com;3. The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology , Yantai University , Yantai 264005, PR, China;4. The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology , Yantai University , Yantai 264005, PR, China;5. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jilin University , Changchun 130023, PR, China |
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| Abstract: | MP2/aug-cc-pVDZ calculations have been used to provide information on the three ternary systems comprising one HNC and two HF molecules. The binding distances, frequency shifts, and interaction energies in these systems have been analysed to study the cooperativity of hydrogen bond in these systems. The cooperativity of hydrogen bond in HNC–HF–HF trimer is larger than that in HF–HF–HNC trimer. The result indicates that the proton acceptor HNC plays a more important role in enhancing the cooperativity of hydrogen bond. Many-body interaction analyses have also been performed for these ternary systems. |
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| Keywords: | hydrogen bond HNC HF cooperativity many-body interaction |
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