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Volumn 66, Issue 3, 2010, Pages 371-380

Cavity diameter and height of cyclodextrins and cucurbit[n]urils from the molecular electrostatic potential topography

Author keywords

Cavity dimension; Cucurbit n urils; Cyclodextrins; Density functional theory; Molecular electrostatic potential

Indexed keywords


EID: 77952290642     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10847-009-9657-z     Document Type: Article
Times cited : (30)

References (64)
  • 1
    • 0346461917 scopus 로고    scopus 로고
    • Introduction and general overview of cyclodextrin chemistry
    • doi:10.1021/cr970022c
    • Szejtli, J.: Introduction and general overview of cyclodextrin chemistry. Chem. Rev. 98, 1743-1753 (1998). doi: 10. 1021/cr970022c.
    • (1998) Chem. Rev. , vol.98 , pp. 1743-1753
    • Szejtli, J.1
  • 2
    • 1542269149 scopus 로고    scopus 로고
    • How humidity affects the solid-state inclusion of 2-phenoxyethanol in β-cyclodextrin: A comparison with β-cyclodextrin
    • doi:10.1039/b309491j
    • Cunha-Silva, L., Teixeira-Dias, J. J. C.: How humidity affects the solid-state inclusion of 2-phenoxyethanol in β-cyclodextrin: a comparison with β-cyclodextrin. New J. Chem. 28, 200-206 (2004). doi: 10. 1039/b309491j.
    • (2004) New J. Chem. , vol.28 , pp. 200-206
    • Cunha-Silva, L.1    Teixeira-Dias, J.J.C.2
  • 3
    • 3342977352 scopus 로고    scopus 로고
    • Theoretical and experimental vibrational study of phenylurea: Structure, solvent effect and inclusion process with the β-cyclodextrin in the solid state
    • doi:10.1016/j.saa.2003.12.035
    • Vrielynck, L., Lapouge, C., Marquis, S., Kister, J., Dupuy, N.: Theoretical and experimental vibrational study of phenylurea: structure, solvent effect and inclusion process with the β-cyclodextrin in the solid state. Spectrochim. Acta A 60, 2553-2559 (2004). doi: 10. 1016/j. saa. 2003. 12. 035.
    • (2004) Spectrochim. Acta A , vol.60 , pp. 2553-2559
    • Vrielynck, L.1    Lapouge, C.2    Marquis, S.3    Kister, J.4    Dupuy, N.5
  • 4
    • 22844440655 scopus 로고    scopus 로고
    • Spectroscopic studies of inclusion complexes of 1-naphthol-4-sulfonate with β-cyclodextrin in aqueous solution
    • doi:10.1016/j.saa.2004.09.006
    • Al-Shihry, S. S.: Spectroscopic studies of inclusion complexes of 1-naphthol-4-sulfonate with β-cyclodextrin in aqueous solution. Spectrochim. Acta A 61, 2439-2443 (2005). doi: 10. 1016/j. saa. 2004. 09. 006.
    • (2005) Spectrochim. Acta A , vol.61 , pp. 2439-2443
    • Al-Shihry, S.S.1
  • 6
    • 0034792301 scopus 로고    scopus 로고
    • Cyclodextrins in analytical chemistry
    • doi:10.1081/AL-100106834
    • Mosinger, J., Tomankova, V., Nemacova, I., Zyka, J.: Cyclodextrins in analytical chemistry. Anal. Lett. 34(12), 1979-2004 (2001). doi: 10. 1081/AL-100106834.
    • (2001) Anal. Lett. , vol.34 , Issue.12 , pp. 1979-2004
    • Mosinger, J.1    Tomankova, V.2    Nemacova, I.3    Zyka, J.4
  • 7
    • 26444607492 scopus 로고    scopus 로고
    • Elimination of bitter, disgusting tastes of drugs and foods by cyclodextrins
    • doi:10.1016/j.ejpb.2005.05.006
    • Szejtli, J., Szente, L.: Elimination of bitter, disgusting tastes of drugs and foods by cyclodextrins. Eur. J. Pharm. Biopharm. 61, 115-125 (2005). doi: 10. 1016/j. ejpb. 2005. 05. 006.
    • (2005) Eur. J. Pharm. Biopharm. , vol.61 , pp. 115-125
    • Szejtli, J.1    Szente, L.2
  • 8
    • 0034887576 scopus 로고    scopus 로고
    • Cyclodextrin complexes of salts of acidic drugs. Thermodynamic properties, structural features, and pharmaceutical applications
    • doi:10.1002/jps.1050
    • Redenti, E., Szente, L., Szejtli, J.: Cyclodextrin complexes of salts of acidic drugs. Thermodynamic properties, structural features, and pharmaceutical applications. J. Pharm. Sci. 90, 979-986 (2001). doi: 10. 1002/jps. 1050.
    • (2001) J. Pharm. Sci. , vol.90 , pp. 979-986
    • Redenti, E.1    Szente, L.2    Szejtli, J.3
  • 9
    • 0033951798 scopus 로고    scopus 로고
    • Drug/cyclodextrin/hydroxy acid multicomponent systems. Properties and pharmaceutical applications
    • doi:10.1002/(SICI)1520-6017(200001)
    • Redenti, E., Szente, L., Szejtli, J.: Drug/cyclodextrin/hydroxy acid multicomponent systems. Properties and pharmaceutical applications. J. Pharm. Sci. 89, 1-8 (2000). doi: 10. 1002/(SICI)1520-6017(200001).
    • (2000) J. Pharm. Sci. , vol.89 , pp. 1-8
    • Redenti, E.1    Szente, L.2    Szejtli, J.3
  • 11
    • 0344286485 scopus 로고    scopus 로고
    • Cyclodextrins in ophthalmic drug delivery
    • doi:10.1016/S0169-409X(98)00055-6
    • Loftsson, T., Jarvinen, T.: Cyclodextrins in ophthalmic drug delivery. Adv. Drug Deliv. Rev. 36, 59-79 (1999). doi: 10. 1016/S0169-409X(98)00055-6.
    • (1999) Adv. Drug Deliv. Rev. , vol.36 , pp. 59-79
    • Loftsson, T.1    Jarvinen, T.2
  • 13
    • 0037463897 scopus 로고    scopus 로고
    • The formation of amino acid and dipeptide complexes with α-cyclodextrin and cucurbit[6]uril in aqueous solutions studied by titration calorimetry
    • doi:10.1016/S0040-6031(02)00462-8
    • Buschmann, H.-J., Schollmeyer, E., Mutihac, L.: The formation of amino acid and dipeptide complexes with α-cyclodextrin and cucurbit[6]uril in aqueous solutions studied by titration calorimetry. Thermochim. Acta 399, 203-208 (2003). doi: 10. 1016/S0040-6031(02)00462-8.
    • (2003) Thermochim. Acta , vol.399 , pp. 203-208
    • Buschmann, H.-J.1    Schollmeyer, E.2    Mutihac, L.3
  • 14
    • 33645500754 scopus 로고    scopus 로고
    • a shifts and binding affinities for cucurbit[7]uril and β-cyclodextrin
    • doi:10.1021/jp056411p
    • a shifts and binding affinities for cucurbit[7]uril and β-cyclodextrin. J. Phys. Chem. B 110(10), 5132-5138 (2006). doi: 10. 1021/jp056411p.
    • (2006) J. Phys. Chem. B , vol.110 , Issue.10 , pp. 5132-5138
    • Mohanty, J.1    Bhasikuttan, A.C.2    Nau, W.M.3    Pal, H.4
  • 15
    • 67849083399 scopus 로고    scopus 로고
    • Host-guest complexes with protein-ligand-like affinities: Computational analysis and design
    • doi:10.1021/ja808175m
    • Moghaddam, S., Inoue, Y., Gilson, M. K.: Host-guest complexes with protein-ligand-like affinities: computational analysis and design. J. Am. Chem. Soc. 131(11), 4012-4021 (2009). doi: 10. 1021/ja808175m.
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.11 , pp. 4012-4021
    • Moghaddam, S.1    Inoue, Y.2    Gilson, M.K.3
  • 16
    • 0034716334 scopus 로고    scopus 로고
    • New cucurbituril homologues: Syntheses, isolation, characterization, and X-ray crystal structures of cucurbit[n]uril (n = 5, 7 and 8)
    • doi:10.1021/ja993376p
    • Kim, J., Jung, I.-S., Kim, S.-Y., Lee, E., Kang, J.-K., Sakamoto, S., Yamaguchi, K., Kim, K.: New cucurbituril homologues: syntheses, isolation, characterization, and X-ray crystal structures of cucurbit[n]uril (n = 5, 7 and 8). J. Am. Chem. Soc. 122, 540-541 (2000). doi: 10. 1021/ja993376p.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 540-541
    • Kim, J.1    Jung, I.-S.2    Kim, S.-Y.3    Lee, E.4    Kang, J.-K.5    Sakamoto, S.6    Yamaguchi, K.7    Kim, K.8
  • 17
    • 34047200582 scopus 로고    scopus 로고
    • Cucurbituril encapsulation of fluorescent dyes
    • doi:10.1080/10610270600910749
    • Koner, A. L., Nau, W. M.: Cucurbituril encapsulation of fluorescent dyes. Supramol. Chem. 19(1-2), 55-66 (2007). doi: 10. 1080/10610270600910749.
    • (2007) Supramol. Chem. , vol.19 , Issue.1-2 , pp. 55-66
    • Koner, A.L.1    Nau, W.M.2
  • 18
    • 37249052752 scopus 로고    scopus 로고
    • Interesting anion-inclusion behavior of cucurbit[5]uril and its lanthanide-capped molecular capsule
    • doi:10.1021/ic701236v
    • Liu, J.-X., Long, L.-S., Huaang, R.-B. L., Zheng, L.-S.: Interesting anion-inclusion behavior of cucurbit[5]uril and its lanthanide-capped molecular capsule. Inorg. Chem. 46, 10168-10173 (2007). doi: 10. 1021/ic701236v.
    • (2007) Inorg. Chem. , vol.46 , pp. 10168-10173
    • Liu, J.-X.1    Long, L.-S.2    Huaang, R.-B.L.3    Zheng, L.-S.4
  • 19
    • 32944473828 scopus 로고    scopus 로고
    • Characterization of host-guest complexes of cucurbit[n]uril (n = 6, 7) by electrospray ionization mass spectrometry
    • doi:10.1002/jms.978
    • Osaka, I., Kondou, M., Selvapalam, N., Samal, S., Kim, K., Rekharsky, M. V., Inoue, Y., Arakawa, R.: Characterization of host-guest complexes of cucurbit[n]uril (n = 6, 7) by electrospray ionization mass spectrometry. J. Mass Spectrom. 41, 202-207 (2006). doi: 10. 1002/jms. 978.
    • (2006) J. Mass Spectrom. , vol.41 , pp. 202-207
    • Osaka, I.1    Kondou, M.2    Selvapalam, N.3    Samal, S.4    Kim, K.5    Rekharsky, M.V.6    Inoue, Y.7    Arakawa, R.8
  • 20
    • 0000047397 scopus 로고    scopus 로고
    • Complex formation between cucurbit[n]urils and alkali, alkaline earth and ammonium ions in aqueous solution
    • doi:10.1023/A:1011159119554
    • Buschmann, H.-J., Cleve, E., Jansen, K., Wego, A., Schollmeyer, E.: Complex formation between cucurbit[n]urils and alkali, alkaline earth and ammonium ions in aqueous solution. J. Incl. Phenom. Macrocycl. Chem. 40, 117-120 (2001). doi: 10. 1023/A: 1011159119554.
    • (2001) J. Incl. Phenom. Macrocycl. Chem. , vol.40 , pp. 117-120
    • Buschmann, H.-J.1    Cleve, E.2    Jansen, K.3    Wego, A.4    Schollmeyer, E.5
  • 21
    • 34250771544 scopus 로고    scopus 로고
    • Efficient fluorescence enhancement and cooperative binding of an organic dye in a supra-biomolecular host-protein assembly
    • doi:10.1002/anie.200604757
    • Bhasikuttan, A. C., Mohanty, J., Nau, W. M., Pal, H.: Efficient fluorescence enhancement and cooperative binding of an organic dye in a supra-biomolecular host-protein assembly. Angew. Chem. Int. Ed. Engl. 46, 4120-4122 (2007). doi: 10. 1002/anie. 200604757.
    • (2007) Angew. Chem. Int. Ed. Engl. , vol.46 , pp. 4120-4122
    • Bhasikuttan, A.C.1    Mohanty, J.2    Nau, W.M.3    Pal, H.4
  • 22
    • 17544386475 scopus 로고    scopus 로고
    • Mechanism of host-guest complexation by cucurbituril
    • doi:10.1021/ja0319846
    • Marquez, C., Hudgins, R. R., Nau, W. M.: Mechanism of host-guest complexation by cucurbituril. J. Am. Chem. Soc. 126(18), 5806-5816 (2004). doi: 10. 1021/ja0319846.
    • (2004) J. Am. Chem. Soc. , vol.126 , Issue.18 , pp. 5806-5816
    • Marquez, C.1    Hudgins, R.R.2    Nau, W.M.3
  • 23
    • 20844431667 scopus 로고    scopus 로고
    • Novel molecular drug carrier: Encapsulation of oxaliplatin in cucurbit[7]uril and its effects on stability and reactivity of the drug
    • doi:10.1039/b504487a
    • Jeon, Y. J., Kim, S.-Y., Ko, Y. H., Sakamoto, S., Yamaguchi, K., Kim, K.: Novel molecular drug carrier: encapsulation of oxaliplatin in cucurbit[7]uril and its effects on stability and reactivity of the drug. Org. Biomol. Chem. 3, 2122-2125 (2005). doi: 10. 1039/b504487a.
    • (2005) Org. Biomol. Chem. , vol.3 , pp. 2122-2125
    • Jeon, Y.J.1    Kim, S.-Y.2    Ko, Y.H.3    Sakamoto, S.4    Yamaguchi, K.5    Kim, K.6
  • 24
    • 35548982718 scopus 로고    scopus 로고
    • The host-guest chemistry of proflavine with cucurbit[6, 7, 8]urils
    • doi:10.1080/10610270601124019
    • Kemp, S., Wheate, N. J., Stooman, F. H., Aldrich-Wright, J. R.: The host-guest chemistry of proflavine with cucurbit[6, 7, 8]urils. Supramol. Chem. 19, 475-484 (2007). doi: 10. 1080/10610270601124019.
    • (2007) Supramol. Chem. , vol.19 , pp. 475-484
    • Kemp, S.1    Wheate, N.J.2    Stooman, F.H.3    Aldrich-Wright, J.R.4
  • 25
    • 35048836191 scopus 로고    scopus 로고
    • Carbohydrate wheels: Cucurbituril-based carbohydrate clusters
    • doi:10.1002/ange.200702540
    • Kim, J., Ahn, Y., Park, K. M., Kim, Y., Ko, Y. H., Oh, D. H., Kim, K.: Carbohydrate wheels: cucurbituril-based carbohydrate clusters. Angew. Chem. Int. Ed. Engl. 119, 7537-7539 (2007). doi: 10. 1002/ange. 200702540.
    • (2007) Angew. Chem. Int. Ed. Engl. , vol.119 , pp. 7537-7539
    • Kim, J.1    Ahn, Y.2    Park, K.M.3    Kim, Y.4    Ko, Y.H.5    Oh, D.H.6    Kim, K.7
  • 26
    • 20744440165 scopus 로고    scopus 로고
    • The formation of cucurbit[n]uril (n = 6, 7) complexes with amino compounds in aqueous formic acid studied by capillary electrophoresis
    • doi:10.1002/elps.200410260
    • Wei, F., Liu, S.-M., Xu, L., Cheng, G.-Z., Wu, C.-T., Feng, Y.-Q.: The formation of cucurbit[n]uril (n = 6, 7) complexes with amino compounds in aqueous formic acid studied by capillary electrophoresis. Electrophoresis 26, 2214-2224 (2005). doi: 10. 1002/elps. 200410260.
    • (2005) Electrophoresis , vol.26 , pp. 2214-2224
    • Wei, F.1    Liu, S.-M.2    Xu, L.3    Cheng, G.-Z.4    Wu, C.-T.5    Feng, Y.-Q.6
  • 27
    • 0442311083 scopus 로고    scopus 로고
    • Catalytic self-threading: A new route for the synthesis of polyrotaxanes
    • doi:10.1021/ma034294v
    • Tuncel, D., Steinke, J. H. G.: Catalytic self-threading: a new route for the synthesis of polyrotaxanes. Macromolecules 37, 288-302 (2004). doi: 10. 1021/ma034294v.
    • (2004) Macromolecules , vol.37 , pp. 288-302
    • Tuncel, D.1    Steinke, J.H.G.2
  • 28
    • 12444340774 scopus 로고    scopus 로고
    • Construction of pseudorotaxanes and rotaxanes based on cucurbit[n]uril
    • doi:10.1007/s10847-004-6472-4
    • Liu, S.-M., Wu, X., Huang, Z., Yao, J., Liang, F., Wu, C.: Construction of pseudorotaxanes and rotaxanes based on cucurbit[n]uril. J. Incl. Phenom. Macrocycl. Chem. 50, 203-207 (2004). doi: 10. 1007/s10847-004-6472-4.
    • (2004) J. Incl. Phenom. Macrocycl. Chem. , vol.50 , pp. 203-207
    • Liu, S.-M.1    Wu, X.2    Huang, Z.3    Yao, J.4    Liang, F.5    Wu, C.6
  • 29
    • 34547591847 scopus 로고    scopus 로고
    • Gold nanoparticles in organic capsules: A supramolecular assembly of gold nanoparticles and cucurbituril
    • doi:10.1002/chem.200601900
    • Corma, A., Garci{dotless}a, H., Montes-Navajas, P. A., Primo, J. J., Calvino, S., Trasobares, S.: Gold nanoparticles in organic capsules: a supramolecular assembly of gold nanoparticles and cucurbituril. Chemistry 13, 6359-6364 (2007). doi: 10. 1002/chem. 200601900.
    • (2007) Chemistry , vol.13 , pp. 6359-6364
    • Corma, A.1    Garcia, H.2    Montes-Navajas, P.A.3    Primo, J.J.4    Calvino, S.5    Trasobares, S.6
  • 30
    • 0003124146 scopus 로고    scopus 로고
    • β-Cyclodextrin bimodal complexes with n-alkylbenzenes and n-alkylcyclohexanes A molecular mechanics study
    • doi:10.1016/S0166-1280(97)00279-0
    • Cervello, E., Jaime, C.: β-cyclodextrin bimodal complexes with n-alkylbenzenes and n-alkylcyclohexanes A molecular mechanics study. J. Mol. Struct. 428, 195-201 (1998). doi: 10. 1016/S0166-1280(97)00279-0.
    • (1998) J. Mol. Struct. , vol.428 , pp. 195-201
    • Cervello, E.1    Jaime, C.2
  • 31
    • 0030821107 scopus 로고    scopus 로고
    • Molecular mechanics study of the inclusion complexes of 2-methyl naphthoate with α- and β-cyclodextrins
    • doi:10.1006/jcis.1997.5061
    • Madrid, J., Paozuelo, J., Mendicuti, F., Mattice, W. L.: Molecular mechanics study of the inclusion complexes of 2-methyl naphthoate with α- and β-cyclodextrins. J. Colloid Interface Sci. 193, 112-120 (1997). doi: 10. 1006/jcis. 1997. 5061.
    • (1997) J. Colloid Interface Sci. , vol.193 , pp. 112-120
    • Madrid, J.1    Paozuelo, J.2    Mendicuti, F.3    Mattice, W.L.4
  • 32
    • 0030716178 scopus 로고    scopus 로고
    • β-Cyclodextrin in aqueous solution: MM and semiempirical calculations
    • Margheritis, C., Sinistri, C.: β-cyclodextrin in aqueous solution: MM and semiempirical calculations. Farmaco 52, 435-438 (1997).
    • (1997) Farmaco , vol.52 , pp. 435-438
    • Margheritis, C.1    Sinistri, C.2
  • 33
    • 0347024886 scopus 로고    scopus 로고
    • Testing electronic structure methods for describing intermolecular H···H interactions in supramolecular chemistry
    • doi:10.1002/jcc.10371
    • Casadesus, R., Moreno, M., Gonzalez-Lafont, A., Lluch, J. M., Repasky, M. P.: Testing electronic structure methods for describing intermolecular H···H interactions in supramolecular chemistry. J. Comput. Chem. 25, 99-105 (2004). doi: 10. 1002/jcc. 10371.
    • (2004) J. Comput. Chem. , vol.25 , pp. 99-105
    • Casadesus, R.1    Moreno, M.2    Gonzalez-Lafont, A.3    Lluch, J.M.4    Repasky, M.P.5
  • 34
    • 17444428907 scopus 로고    scopus 로고
    • Structural analysis of cyclodextrins: A comparative study of classical and quantum mechanical methods
    • (Portuguese), Sociedade Brasileira de Quimica (2004). doi: 10. 1590/S0100-40422004000600008
    • Britto, M. A. F. O., Nascimnento, C. S., Jr., Dos Santos, H. F.: Structural analysis of cyclodextrins: a comparative study of classical and quantum mechanical methods. Quim. Nova. 27(6), 882-888 (Portuguese) (2004); Sociedade Brasileira de Quimica (2004). doi: 10. 1590/S0100-40422004000600008.
    • (2004) Quim. Nova. , vol.27 , Issue.6 , pp. 882-888
    • Britto, M.A.F.O.1    Nascimnento Jr., C.S.2    Dos Santos, H.F.3
  • 35
    • 7444222326 scopus 로고    scopus 로고
    • Theoretical study of the formation of the α-cyclodextrin hexahydrate
    • doi:10.1016/j.cplett.2004.09.026
    • Nascimento Jr., C. S., Dos Santos, H. F., De Almedia, W. B.: Theoretical study of the formation of the α-cyclodextrin hexahydrate. Chem. Phys. Lett. 397, 422-428 (2004). doi: 10. 1016/j. cplett. 2004. 09. 026.
    • (2004) Chem. Phys. Lett. , vol.397 , pp. 422-428
    • Nascimento Jr., C.S.1    Dos Santos, H.F.2    de Almedia, W.B.3
  • 37
    • 21844496957 scopus 로고
    • Semiempirical calculations on cyclodextrins
    • doi:10.1007/BF00708734
    • Bako, I., Jicsinszky, L.: Semiempirical calculations on cyclodextrins. J. Incl. Phenom. Mol. Recognit. Chem. 18(3), 275-289 (1994). doi: 10. 1007/BF00708734.
    • (1994) J. Incl. Phenom. Mol. Recognit. Chem. , vol.18 , Issue.3 , pp. 275-289
    • Bako, I.1    Jicsinszky, L.2
  • 38
    • 0039862161 scopus 로고    scopus 로고
    • β-cyclodextrin and water semiempirical calculations
    • Margheritis, C., Sinistri, C.: β-cyclodextrin and water semiempirical calculations. Z. Naturforsch. A 51(8), 950-956 (1996).
    • (1996) Z. Naturforsch. A , vol.51 , Issue.8 , pp. 950-956
    • Margheritis, C.1    Sinistri, C.2
  • 39
    • 0035601526 scopus 로고    scopus 로고
    • The role of intra- and intermolecular hydrogen bonds in the formation of b-cyclodextrin head-to-head and head-to-tail dimers. The results of ab initio and semiempirical quantum- chemical calculations
    • doi:10.1023/A:1009557729668
    • Avakyan, V. G., Nazarov, V. B., Alfimov, M. V., Bagatur'yants, A. A., Voronezheva, N. I.: The role of intra- and intermolecular hydrogen bonds in the formation of b-cyclodextrin head-to-head and head-to-tail dimers. The results of ab initio and semiempirical quantum- chemical calculations. Russ. Chem. Bull. 50(2), 206-216 (2001). doi: 10. 1023/A: 1009557729668.
    • (2001) Russ. Chem. Bull. , vol.50 , Issue.2 , pp. 206-216
    • Avakyan, V.G.1    Nazarov, V.B.2    Alfimov, M.V.3    Bagatur'yants, A.A.4    Voronezheva, N.I.5
  • 41
  • 42
    • 33846094093 scopus 로고    scopus 로고
    • Molecular electrostatic potentials and hydrogen bonding in α-, β-, and γ-cyclodextrins
    • doi:10.1021/jp065169z
    • Pinjari, R. V., Joshi, K. A., Gejji, S. P.: Molecular electrostatic potentials and hydrogen bonding in α-, β-, and γ-cyclodextrins. J. Phys. Chem. A 110, 13073-13080 (2006). doi: 10. 1021/jp065169z.
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13073-13080
    • Pinjari, R.V.1    Joshi, K.A.2    Gejji, S.P.3
  • 43
    • 84962467394 scopus 로고    scopus 로고
    • Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in α-, β-, and γ-cyclodextrins conformers
    • doi:10.1021/jp074539w
    • Pinjari, R. V., Joshi, K. A., Gejji, S. P.: Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in α-, β-, and γ-cyclodextrins conformers. J. Phys. Chem. A 111, 13583-13589 (2007). doi: 10. 1021/jp074539w.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 13583-13589
    • Pinjari, R.V.1    Joshi, K.A.2    Gejji, S.P.3
  • 44
    • 40149102339 scopus 로고    scopus 로고
    • Molecular dynamics simulations and MM-PBSA calculations of the cyclodextrin inclusion complexes with 1-alkanols, para-substituted phenols and substituted imidazoles
    • doi:10.1016/j.theochem.2007.12.005
    • El-Barghouthi, M. I., Jaime, C., Al-Sakhen, N. A., Issa, A. A., Adboth, A. A., Al Omari, M. M., Badwan, A. A., Zughul, M. B.: Molecular dynamics simulations and MM-PBSA calculations of the cyclodextrin inclusion complexes with 1-alkanols, para-substituted phenols and substituted imidazoles. J. Mol. Struct. 853, 45-52 (2008). doi: 10. 1016/j. theochem. 2007. 12. 005.
    • (2008) J. Mol. Struct. , vol.853 , pp. 45-52
    • El-Barghouthi, M.I.1    Jaime, C.2    Al-Sakhen, N.A.3    Issa, A.A.4    Adboth, A.A.5    Al Omari, M.M.6    Badwan, A.A.7    Zughul, M.B.8
  • 45
    • 84962381140 scopus 로고    scopus 로고
    • Electronic structure, molecular electrostatic potential, and NMR chemical shifts in cucurbit[n]urils (n = 5-8), ferrocene, and their complexes
    • doi:10.1021/jp807268v
    • Pinjari, R. V., Gejji, S. P.: Electronic structure, molecular electrostatic potential, and NMR chemical shifts in cucurbit[n]urils (n = 5-8), ferrocene, and their complexes. J. Phys. Chem. A 112, 12679-12686 (2008). doi: 10. 1021/jp807268v.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 12679-12686
    • Pinjari, R.V.1    Gejji, S.P.2
  • 46
    • 33846907511 scopus 로고    scopus 로고
    • A theoretical analysis of a classic example of supramolecular catalysis
    • doi:10.1039/b613434c
    • Carlqvist, P., Maseras, F.: A theoretical analysis of a classic example of supramolecular catalysis. Chem. Commun. 7, 748-750 (2007). doi: 10. 1039/b613434c.
    • (2007) Chem. Commun. , vol.7 , pp. 748-750
    • Carlqvist, P.1    Maseras, F.2
  • 47
    • 33646490415 scopus 로고    scopus 로고
    • Structure, stability, electronic properties and NMR-shielding of the cucurbit[6]uril-spermine-complex
    • doi:10.1007/s10847-005-8140-8
    • Buschmann, H.-J., Wego, A., Zielesny, A., Schollmeyer, E.: Structure, stability, electronic properties and NMR-shielding of the cucurbit[6]uril-spermine-complex. J. Incl. Phenom. Macrocycl. Chem. 54, 241-246 (2006). doi: 10. 1007/s10847-005-8140-8.
    • (2006) J. Incl. Phenom. Macrocycl. Chem. , vol.54 , pp. 241-246
    • Buschmann, H.-J.1    Wego, A.2    Zielesny, A.3    Schollmeyer, E.4
  • 48
    • 33744978134 scopus 로고    scopus 로고
    • DFT study of cucurbit[n]uril, n = 5-10
    • doi:10.1016/j.theochem.2006.03.039
    • Pichierri, F.: DFT study of cucurbit[n]uril, n = 5-10. J. Mol. Struct. 765, 151-152 (2006). doi: 10. 1016/j. theochem. 2006. 03. 039.
    • (2006) J. Mol. Struct. , vol.765 , pp. 151-152
    • Pichierri, F.1
  • 49
    • 0035846392 scopus 로고    scopus 로고
    • Structural stabilities and self-assembly of cucurbit[n]uril (n = 4-7) and decamethylcucurbit[n]uril (n = 4-6): A theoretical study
    • doi:10.1021/jp011919n
    • Oh, S. K., Yoon, J., Kim, K. S.: Structural stabilities and self-assembly of cucurbit[n]uril (n = 4-7) and decamethylcucurbit[n]uril (n = 4-6): a theoretical study. J. Phys. Chem. B 105, 9726-9731 (2001). doi: 10. 1021/jp011919n.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 9726-9731
    • Oh, S.K.1    Yoon, J.2    Kim, K.S.3
  • 50
    • 15744363523 scopus 로고    scopus 로고
    • A hydrophobic nanocapsule controls the photophysics of aromatic molecules by suppressing their favored solution pathways
    • doi:10.1021/ja0425381
    • Kaanumalle, L. S., Gibb, C. L. D., Gibb, B. C., Ramamurthy, V.: A hydrophobic nanocapsule controls the photophysics of aromatic molecules by suppressing their favored solution pathways. J. Am. Chem. Soc. 127, 3674-3675 (2005). doi: 10. 1021/ja0425381.
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 3674-3675
    • Kaanumalle, L.S.1    Gibb, C.L.D.2    Gibb, B.C.3    Ramamurthy, V.4
  • 51
    • 38949203867 scopus 로고    scopus 로고
    • Towards a molecular understanding of shape selectivity
    • doi:10.1038/nature06552
    • Smit, B., Maesen, T. L. M.: Towards a molecular understanding of shape selectivity. Nature 451, 671-678 (2008). doi: 10. 1038/nature06552.
    • (2008) Nature , vol.451 , pp. 671-678
    • Smit, B.1    Maesen, T.L.M.2
  • 52
    • 0041437436 scopus 로고    scopus 로고
    • J. W. Steed and J. L. Atwood (Eds.), New York: Marcel Dekker
    • Steed, J. W., Atwood, J. L. (eds.): Encyclopedia of Supramolecular Chemistry. Marcel Dekker, New York (2004).
    • (2004) Encyclopedia of Supramolecular Chemistry
  • 53
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchanges
    • doi:10.1063/1.464913
    • Becke, A. D.: Density-functional thermochemistry. III. The role of exact exchanges. J. Chem. Phys. 98, 5648-5652 (1993). doi: 10. 1063/1. 464913.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 54
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • doi:10.1103/PhysRevB.37.785
    • Lee, C., Yang, W., Parr, R. G.: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789 (1988). doi: 10. 1103/PhysRevB. 37. 785.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 56
    • 0141592350 scopus 로고    scopus 로고
    • Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation
    • doi:10.1063/1.1597652
    • Balanarayan, P., Gadre, S. R.: Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation. J. Chem. Phys. 119, 5037-5043 (2003). doi: 10. 1063/1. 1597652.
    • (2003) J. Chem. Phys. , vol.119 , pp. 5037-5043
    • Balanarayan, P.1    Gadre, S.R.2
  • 58
    • 0001548657 scopus 로고
    • Molecular electrostatics
    • doi:10.1021/cr00036a002
    • Naray-Szabo, G., Ferenczy, G. G.: Molecular electrostatics. Chem. Rev. 4, 829-847 (1995). doi: 10. 1021/cr00036a002.
    • (1995) Chem. Rev. , vol.4 , pp. 829-847
    • Naray-Szabo, G.1    Ferenczy, G.G.2
  • 59
    • 0041461917 scopus 로고    scopus 로고
    • UNIVIS-2000: An indigenously developed comprehensive visualization package
    • Limaye, A. C., Gadre, S. R.: UNIVIS-2000: an indigenously developed comprehensive visualization package. Curr. Sci. 80, 1298-1301 (2001).
    • (2001) Curr. Sci. , vol.80 , pp. 1298-1301
    • Limaye, A.C.1    Gadre, S.R.2
  • 60
    • 1842692143 scopus 로고
    • A general definition of ring puckering coordinates
    • doi:10.1021/ja00839a011
    • Cremer, D., Pople, J. A.: A general definition of ring puckering coordinates. J. Am. Chem. Soc. 97, 1354-1358 (1975). doi: 10. 1021/ja00839a011.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 1354-1358
    • Cremer, D.1    Pople, J.A.2
  • 61
    • 0028858263 scopus 로고
    • β-D-Cellotetraose hemihydrate as a structural model for cellulose II. An X-ray diffraction study
    • doi:10.1021/ja00151a003
    • Gessler, K., Krauss, N., Steiner, T., Betzel, C., Sarko, A., Saenger, W.: β-D-cellotetraose hemihydrate as a structural model for cellulose II. An X-ray diffraction study. J. Am. Chem. Soc. 117(46), 11397-11406 (1995). doi: 10. 1021/ja00151a003.
    • (1995) J. Am. Chem. Soc. , vol.117 , Issue.46 , pp. 11397-11406
    • Gessler, K.1    Krauss, N.2    Steiner, T.3    Betzel, C.4    Sarko, A.5    Saenger, W.6
  • 62
    • 0142183505 scopus 로고    scopus 로고
    • Twisted amides: X-ray crystallographic and theoretical study of two acylated glycourils with aromatic substituents
    • doi:10.1016/j.molstruc.2003.08.005
    • Matta, C. F., Cow, C. N., Harrison, P. H. M.: Twisted amides: X-ray crystallographic and theoretical study of two acylated glycourils with aromatic substituents. J. Mol. Struct. 660, 81-97 (2003). doi: 10. 1016/j. molstruc. 2003. 08. 005.
    • (2003) J. Mol. Struct. , vol.660 , pp. 81-97
    • Matta, C.F.1    Cow, C.N.2    Harrison, P.H.M.3
  • 63
    • 0037424501 scopus 로고    scopus 로고
    • 1H NMR studies of maltose, maltoheptaose α-, β-, and γ-cyclodextrins, and complexes in aqueous solutions with hydroxy protons as structural probes
    • doi:10.1021/jo0262154
    • 1H NMR studies of maltose, maltoheptaose α-, β-, and γ-cyclodextrins, and complexes in aqueous solutions with hydroxy protons as structural probes. J. Org. Chem. 68, 1671 (2003). doi: 10. 1021/jo0262154.
    • (2003) J. Org. Chem. , vol.68 , pp. 1671
    • Bekiroglu, S.1    Kenne, L.2    Sandstrom, C.3
  • 64
    • 0027911154 scopus 로고
    • An AM1 molecular orbital study of a-d-glucopyranose and β-maltose: Evaluation and implications
    • doi:0008-6215/93/
    • Brewster, M. E., Huang, M., Pop, E., Pitha, J., Dewar, M. J. S., Kaminski, J. J., Bodor, N.: An AM1 molecular orbital study of a-d-glucopyranose and β-maltose: evaluation and implications. Carbohydr. Res. 242, 53-67 (1993). doi: 0008-6215/93/.
    • (1993) Carbohydr. Res. , vol.242 , pp. 53-67
    • Brewster, M.E.1    Huang, M.2    Pop, E.3    Pitha, J.4    Dewar, M.J.S.5    Kaminski, J.J.6    Bodor, N.7


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