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Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water
Mu, XL; Jin, YL; Wang, XY; Lou, NQ
KeywordNmf-water Clusters Ab Inito Calculations Proton Transfer
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2004-06-01
Volume17Issue:3Pages:241-248
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordMOLECULAR-DYNAMICS ; DIFFRACTION EXPERIMENTS ; AQUEOUS-SOLUTIONS ; GAS-PHASE ; FORMAMIDE ; LIQUID ; AMIDES ; N,N-DIMETHYLFORMAMIDE ; METHYLACETAMIDE ; ABINITIO
AbstractThe 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.
Language英语
WOS IDWOS:000222521100004
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139533
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Mu, XL,Jin, YL,Wang, XY,et al. Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(3):241-248.
APA Mu, XL,Jin, YL,Wang, XY,&Lou, NQ.(2004).Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water.CHINESE JOURNAL OF CHEMICAL PHYSICS,17(3),241-248.
MLA Mu, XL,et al."Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.3(2004):241-248.
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