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Volumn 139, Issue 17, 2013, Pages

Interactions in ion pairs of protic ionic liquids: Comparison with aprotic ionic liquids

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; INTERACTION ENERGIES; ION PAIRS; NEGATIVELY CHARGED; OPTIMIZED GEOMETRIES; OXYGEN AND NITROGENS; PROTIC IONIC LIQUIDS; STABILIZATION ENERGY;

EID: 84887573099     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4827519     Document Type: Article
Times cited : (66)

References (93)
  • 1
    • 0347417134 scopus 로고    scopus 로고
    • 10.1021/cr980032t
    • T. Welton, Chem. Rev. 99, 2071-2083 (1999). 10.1021/cr980032t
    • (1999) Chem. Rev. , vol.99 , pp. 2071-2083
    • Welton, T.1
  • 3
    • 0000034575 scopus 로고    scopus 로고
    • 10.1002/1521-3773(20001103)39:21<3772::AID-ANIE3772>3.0.CO;2-5
    • P. Wasserscheid and W. Keim, Angew. Chem., Int. Ed. 39, 3772-3789 (2000). 10.1002/1521-3773(20001103)39:21<3772::AID-ANIE3772>3.0.CO;2-5
    • (2000) Angew. Chem., Int. Ed. , vol.39 , pp. 3772-3789
    • Wasserscheid, P.1    Keim, W.2
  • 4
    • 7644227934 scopus 로고    scopus 로고
    • 10.1021/cr030203g
    • K. Xu, Chem. Rev. 104, 4303-4417 (2004). 10.1021/cr030203g
    • (2004) Chem. Rev. , vol.104 , pp. 4303-4417
    • Xu, K.1
  • 13
    • 0142052952 scopus 로고    scopus 로고
    • 10.1126/science.1090287
    • W. Xu and C. A. Angell, Science 302, 422-425 (2003). 10.1126/science. 1090287
    • (2003) Science , vol.302 , pp. 422-425
    • Xu, W.1    Angell, C.A.2
  • 28
    • 84861052963 scopus 로고    scopus 로고
    • 10.1002/cphc.201100870
    • S. Tsuzuki, ChemPhysChem 13, 1664-1670 (2012). 10.1002/cphc.201100870
    • (2012) ChemPhysChem , vol.13 , pp. 1664-1670
    • Tsuzuki, S.1
  • 29
    • 80052092741 scopus 로고    scopus 로고
    • 10.1039/c1cp21379b
    • V. Chaban, Phys. Chem. Chem. Phys. 13, 16055-16062 (2011). 10.1039/c1cp21379b
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 16055-16062
    • Chaban, V.1
  • 41
    • 0037011334 scopus 로고    scopus 로고
    • 10.1016/S0167-2738(02)00526-X
    • H. Ohno and M. Yoshizawa, Solid State Ionics 154-155, 303-309 (2002). 10.1016/S0167-2738(02)00526-X
    • (2002) Solid State Ionics , vol.154-155 , pp. 303-309
    • Ohno, H.1    Yoshizawa, M.2
  • 45
    • 0034300441 scopus 로고    scopus 로고
    • 10.1021/jp001507z
    • T. H. Dunning Jr., J. Phys. Chem. A 104, 9062-9080 (2000). 10.1021/jp001507z
    • (2000) J. Phys. Chem. A , vol.104 , pp. 9062-9080
    • Dunning Jr., T.H.1
  • 48
  • 61
    • 84903365211 scopus 로고    scopus 로고
    • Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, CT.
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
    • (2004)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 62
    • 84903365212 scopus 로고    scopus 로고
    • ** level optimized geometry (-99.0 kcal/mol). These results show that the effects of electron correlation and BSSE correction in the geometry optimization on the calculated interaction energy are not large.
    • ** level optimized geometry (-99.0 kcal/mol). These results show that the effects of electron correlation and BSSE correction in the geometry optimization on the calculated interaction energy are not large.
  • 63
    • 6944251055 scopus 로고
    • 10.1103/PhysRev.46.618
    • C. Møller and M. S. Plesset, Phys. Rev. 46, 618-622 (1934). 10.1103/PhysRev.46.618
    • (1934) Phys. Rev. , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 65
    • 33846227710 scopus 로고
    • 10.1063/1.1731829
    • B. J. Ransil, J. Chem. Phys. 34, 2109 (1961). 10.1063/1.1731829
    • (1961) J. Chem. Phys. , vol.34 , pp. 2109
    • Ransil, B.J.1
  • 66
    • 84890021933 scopus 로고
    • 10.1080/00268977000101561
    • S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 68
    • 84903365213 scopus 로고
    • Orient: A program for studying interactions between molecules, version 3.2, University of Cambridge.
    • A. J. Stone, A. Dullweber, M. P. Hodges, P. L. A. Popelier, and D. J. Wales, Orient: A program for studying interactions between molecules, version 3.2, University of Cambridge, 1995.
    • (1995)
    • Stone, A.J.1    Dullweber, A.2    Hodges, M.P.3    Popelier, P.L.A.4    Wales, D.J.5
  • 69
    • 84947640036 scopus 로고
    • 10.1080/00268978500102891
    • A. J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985). 10.1080/00268978500102891
    • (1985) Mol. Phys. , vol.56 , pp. 1047
    • Stone, A.J.1    Alderton, M.2
  • 72
    • 1442298399 scopus 로고
    • 10.1080/00268978500102901
    • A. J. Stone, Mol. Phys. 56, 1065 (1985). 10.1080/00268978500102901
    • (1985) Mol. Phys. , vol.56 , pp. 1065
    • Stone, A.J.1
  • 74
    • 84903365205 scopus 로고    scopus 로고
    • See for the web site for MPDyn.
    • See http://staff.aist.go.jp/w.shinoda/index.html for the web site for MPDyn.
  • 80
    • 36749107785 scopus 로고
    • 10.1063/1.439486
    • H. C. Andersen, J. Chem. Phys. 72, 2384-2393 (1980). 10.1063/1.439486
    • (1980) J. Chem. Phys. , vol.72 , pp. 2384-2393
    • Andersen, H.C.1
  • 87
    • 84903365206 scopus 로고    scopus 로고
    • Recently Addicoat demonstrated the importance of taking into account conformational flexibility in ionic liquid clusters. We have started geometry optimizations of the complexes from large numbers of initial geometries for taking into account conformational flexibility (conformation of alkyl chains, position and orientation of cation and anion). We started the geometry optimizations of the dmpaCl complex from 25 initial geometries.
    • Recently Addicoat demonstrated the importance of taking into account conformational flexibility in ionic liquid clusters. We have started geometry optimizations of the complexes from large numbers of initial geometries for taking into account conformational flexibility (conformation of alkyl chains, position and orientation of cation and anion). We started the geometry optimizations of the dmpaCl complex from 25 initial geometries.
  • 89
    • 84903365207 scopus 로고    scopus 로고
    • Different hydrogen bonding structures (linear, bifurcated, trifurcated) are found for the complexes of primary alkyl ammonium cations.
    • Different hydrogen bonding structures (linear, bifurcated, trifurcated) are found for the complexes of primary alkyl ammonium cations.
  • 91
    • 84903365208 scopus 로고    scopus 로고
    • 5-H is less stable.
    • 5-H is less stable.
  • 92
    • 84903365209 scopus 로고    scopus 로고
    • Fumino reported that the binding energy calculated for the 1-butyl-3-methylimidazolium nitrate by DFT method is larger than that of propylammonium nitrate (Ref.). Our calculations suggests that the interactions of tertiary alkyl ammonium cations with anions are stronger than the interactions of quaternary alkyl ammonium cations as in the case of the primary ammonium cation.
    • Fumino reported that the binding energy calculated for the 1-butyl-3-methylimidazolium nitrate by DFT method is larger than that of propylammonium nitrate (Ref.). Our calculations suggests that the interactions of tertiary alkyl ammonium cations with anions are stronger than the interactions of quaternary alkyl ammonium cations as in the case of the primary ammonium cation.
  • 93
    • 84903365198 scopus 로고    scopus 로고
    • form) calculated for ion pairs. Site-site radial distribution functions of dmpaTFSA
    • form) calculated for ion pairs. Site-site radial distribution functions of dmpaTFSA.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.