Mu Xiaolan, Jin Yanling, Wang Xiuyan, Lou Nanquan. Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 241-248. doi: 10.1088/1674-0068/17/3/241-248
Citation: Mu Xiaolan, Jin Yanling, Wang Xiuyan, Lou Nanquan. Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 241-248. doi: 10.1088/1674-0068/17/3/241-248

Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water

doi: 10.1088/1674-0068/17/3/241-248
Funds:  Project supported by the National Natural Science Foundation of China(20273071).
  • Received Date: 2003-10-22
  • The N-methylformamide(NMF)-water clusters were studied by ab inito calculations at MP2/6-31+G** and MP2 / 6-311 ++ G(d,p)levels. The equilibrium geometries and the dissociation channels and dissociation energies of both neutral and ionic NMF-H2O clusters are presented. For N-methylformamide,cis-form has lower energy than trans-form. In NMFH+,the proton prefers to link with the O atom of N-methylformamide. The results show that both cis- and trans- form of NMF can form a linear hydrogen bond with water. Although the energy of trans-NMF is higher than cis-NMF,trans-form exits more stably because it can form a double hydrogen bond with water. After the ionization of the NMF-H2O cluster,both the cis- and the trans-form will produce protonated products.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water

doi: 10.1088/1674-0068/17/3/241-248
Funds:  Project supported by the National Natural Science Foundation of China(20273071).

Abstract: The N-methylformamide(NMF)-water clusters were studied by ab inito calculations at MP2/6-31+G** and MP2 / 6-311 ++ G(d,p)levels. The equilibrium geometries and the dissociation channels and dissociation energies of both neutral and ionic NMF-H2O clusters are presented. For N-methylformamide,cis-form has lower energy than trans-form. In NMFH+,the proton prefers to link with the O atom of N-methylformamide. The results show that both cis- and trans- form of NMF can form a linear hydrogen bond with water. Although the energy of trans-NMF is higher than cis-NMF,trans-form exits more stably because it can form a double hydrogen bond with water. After the ionization of the NMF-H2O cluster,both the cis- and the trans-form will produce protonated products.

Mu Xiaolan, Jin Yanling, Wang Xiuyan, Lou Nanquan. Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 241-248. doi: 10.1088/1674-0068/17/3/241-248
Citation: Mu Xiaolan, Jin Yanling, Wang Xiuyan, Lou Nanquan. Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 241-248. doi: 10.1088/1674-0068/17/3/241-248

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