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Volumn 123, Issue 2, 2005, Pages

A new scheme for determining the intramolecular seven-membered ring N-H⋯O = C hydrogen-bonding energies of glycine and alanine peptides

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; POLYPEPTIDES; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

EID: 23444455769     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1979471     Document Type: Article
Times cited : (32)

References (95)
  • 12
    • 0442311067 scopus 로고    scopus 로고
    • G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 1089-5639 10.1021/jp0301103 108, 621 (2004); H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 1089-5647 10.1021/jp984498r 103, 4730 (1999); J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 0021-9606 10.1063/1.478043 110, 741 (1999); G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 621
    • Kaminski, G.A.1    Stern, H.A.2    Berne, B.J.3    Friesner, R.A.4
  • 13
    • 0000560203 scopus 로고    scopus 로고
    • G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 1089-5639 10.1021/jp0301103 108, 621 (2004); H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 1089-5647 10.1021/jp984498r 103, 4730 (1999); J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 0021-9606 10.1063/1.478043 110, 741 (1999); G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
    • (1999) J. Phys. Chem. B , vol.103 , pp. 4730
    • Stern, H.A.1    Kaminski, G.A.2    Banks, J.L.3    Zhou, R.4    Berne, B.J.5    Friesner, R.A.6
  • 14
    • 0442311067 scopus 로고    scopus 로고
    • G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 1089-5639 10.1021/jp0301103 108, 621 (2004); H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 1089-5647 10.1021/jp984498r 103, 4730 (1999); J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 0021-9606 10.1063/1.478043 110, 741 (1999); G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
    • (1999) J. Chem. Phys. , vol.110 , pp. 741
    • Banks, J.L.1    Kaminski, G.A.2    Zhou, R.3    Mainz, D.T.4    Berne, B.J.5    Friesner, R.A.6
  • 15
    • 0036882094 scopus 로고    scopus 로고
    • G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 1089-5639 10.1021/jp0301103 108, 621 (2004); H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 1089-5647 10.1021/jp984498r 103, 4730 (1999); J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 0021-9606 10.1063/1.478043 110, 741 (1999); G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
    • (2002) J. Comput. Chem. , vol.23 , pp. 1515
    • Kaminski, G.A.1    Stern, H.A.2    Berne, B.J.3    Friesner, R.A.4    Cao, Y.X.5    Murphy, R.B.6    Zhou, R.H.7    Halgren, T.A.8
  • 48
    • 0034614324 scopus 로고    scopus 로고
    • Y. Kwon, J. Mol. Struct.: THEOCHEM 0166-1280 496, 217 (2000); Y. Kwon, J. Mol. Struct.: THEOCHEM 532, 227 (2000).
    • (2000) J. Mol. Struct.: THEOCHEM , vol.496 , pp. 217
    • Kwon, Y.1
  • 49
    • 0034680974 scopus 로고    scopus 로고
    • Y. Kwon, J. Mol. Struct.: THEOCHEM 0166-1280 496, 217 (2000); Y. Kwon, J. Mol. Struct.: THEOCHEM 532, 227 (2000).
    • (2000) J. Mol. Struct.: THEOCHEM , vol.532 , pp. 227
    • Kwon, Y.1
  • 60
    • 37049075843 scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (1991) J. Chem. Soc., Faraday Trans. , vol.87 , pp. 1297
    • Millefiori, S.1    Di Bella, S.2
  • 61
    • 0000953168 scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (1992) J. Chem. Soc., Faraday Trans. , vol.88 , pp. 2315
    • Craw, J.S.1    Bacskay, G.B.2
  • 62
    • 0037136807 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2002) J. Phys. Chem. A , vol.106 , pp. 8779
    • Korth, H.-G.1    De Heer, M.I.2    Mulder, P.3
  • 63
    • 0037123039 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2002) J. Phys. Chem. A , vol.106 , pp. 258
    • Kjaergaard, H.G.1    Howard, D.L.2    Schofield, D.P.3    Robinson, T.W.4    Ishiuchi, S.5    Fujii, M.6
  • 64
    • 84961984968 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2003) J. Phys. Chem. A , vol.107 , pp. 8594
    • Bakalbassis, E.G.1    Lithoxoidou, A.T.2    Vafiadis, A.P.3
  • 65
    • 0037054822 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2002) Chem. Phys. Lett. , vol.360 , pp. 256
    • Lipkowski, P.1    Koll, A.2    Karpfen, A.3    Wolschann, P.4
  • 66
    • 0031553180 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9415
    • Chung, G.1    Kwon, O.2    Kwon, Y.3
  • 67
    • 0031344659 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9710
    • González, L.1    Mó, O.2    Yáñez, M.3
  • 68
    • 0037023153 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2002) J. Mol. Struct.: THEOCHEM , vol.581 , pp. 71
    • Buemi, G.1    Zuccarello, F.2
  • 69
    • 0037455262 scopus 로고    scopus 로고
    • S. Millefiori and S. Di Bella, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9918701297 87, 1297 (1991); J. S. Craw, and G. B. Bacskay, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9928802315 88, 2315 (1992); H.-G. Korth, M. I. De Heer, and P. Mulder, J. Phys. Chem. A 1089-5639 106, 8779 (2002); H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii, J. Phys. Chem. A 1089-5639 106, 258 (2002); E. G. Bakalbassis, A. T. Lithoxoidou, and A. P. Vafiadis, J. Phys. Chem. A 1089-5639 107, 8594 (2003); P. Lipkowski, A. Koll, A. Karpfen, and P. Wolschann, Chem. Phys. Lett. 0009-2614 360, 256 (2002); G. Chung, O. Kwon, and Y. Kwon, J. Phys. Chem. A 1089-5639 101, 9415 (1997); L. González, O. Mó, and M. Yáñez, J. Phys. Chem. A 1089-5639 10.1021/jp970735z 101, 9710 (1997); G. Buemi and F. Zuccarello, J. Mol. Struct.: THEOCHEM 0166-1280 581, 71 (2002); H.-Y. Zhang, Y.-M. Sun, and X.-L. Wang, Chem.-Eur. J. 106, 502 (2003).
    • (2003) Chem.-Eur. J. , vol.106 , pp. 502
    • Zhang, H.-Y.1    Sun, Y.-M.2    Wang, X.-L.3
  • 72
    • 0034679011 scopus 로고    scopus 로고
    • The intramolecular C-H⋯O=C interaction should be very weak although the intermolecular ones in some cases could be as large as 2.1 kcalmol as predicted by R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon [J. Am. Chem. Soc. 0002-7863 10.1021/ja993600a 122, 4750 (2000); R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon J. Phys. Chem. A 1089-5639 10.1021/jp003888m 105, 4963 (2001)]. At this moment we cannot predict the accurate value of the intramolecular C-H⋯O=C interaction. Schirmeister found that the intermolecular hydrogen-bonding interactions are stronger than the intramolecular ones (Ref.). Vargas et al. found that although in cis-NMA (N -methylacetamide) dimers the intermolecular C-H⋯O=C interactions are 1.9 and 2.2 kcalmol, respectively, in trans-NMA, the value is only 1.1 kcalmol (Ref.). Scheiner found [J. Phys. Chem. A 121, 9411 (1999)] that the intermolecular C-H⋯O=C interaction between C H3 F as proton donor and H2 CO as acceptor is 1.20 kcalmol at the MP2/aug-cc-pVDZ level, 1.21 kcalmol at the CCSD (T) 6-31+ G** level and at the MP46-31+ G** level, and 1.18 kcalmol at the QCISD6-31+ G** level. These research results imply that the intramolecular C-H⋯O=C interaction may be smaller than 1.1 kcalmol.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 4750
    • Vargas, R.1    Garza, J.2    Friesner, R.A.3    Stern, H.4    Hay, B.P.5    Dixon, D.A.6
  • 73
    • 0035942888 scopus 로고    scopus 로고
    • The intramolecular C-H⋯O=C interaction should be very weak although the intermolecular ones in some cases could be as large as 2.1 kcalmol as predicted by R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon [J. Am. Chem. Soc. 0002-7863 10.1021/ja993600a 122, 4750 (2000); R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon J. Phys. Chem. A 1089-5639 10.1021/jp003888m 105, 4963 (2001)]. At this moment we cannot predict the accurate value of the intramolecular C-H⋯O=C interaction. Schirmeister found that the intermolecular hydrogen-bonding interactions are stronger than the intramolecular ones (Ref.). Vargas et al. found that although in cis-NMA (N -methylacetamide) dimers the intermolecular C-H⋯O=C interactions are 1.9 and 2.2 kcalmol, respectively, in trans-NMA, the value is only 1.1 kcalmol (Ref.). Scheiner found [J. Phys. Chem. A 121, 9411 (1999)] that the intermolecular C-H⋯O=C interaction between C H3 F as proton donor and H2 CO as acceptor is 1.20 kcalmol at the MP2/aug-cc-pVDZ level, 1.21 kcalmol at the CCSD (T) 6-31+ G** level and at the MP46-31+ G** level, and 1.18 kcalmol at the QCISD6-31+ G** level. These research results imply that the intramolecular C-H⋯O=C interaction may be smaller than 1.1 kcalmol.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 4963
    • Vargas, R.1    Garza, J.2    Friesner, R.A.3    Stern, H.4    Hay, B.P.5    Dixon, D.A.6
  • 74
    • 33644484282 scopus 로고    scopus 로고
    • The intramolecular C-H⋯O=C interaction should be very weak although the intermolecular ones in some cases could be as large as 2.1 kcalmol as predicted by R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon [J. Am. Chem. Soc. 0002-7863 10.1021/ja993600a 122, 4750 (2000); R. Vargas, J. Garza, R. A. Friesner, H. Stern, B. P. Hay, and D. A. Dixon J. Phys. Chem. A 1089-5639 10.1021/jp003888m 105, 4963 (2001)]. At this moment we cannot predict the accurate value of the intramolecular C-H⋯O=C interaction. Schirmeister found that the intermolecular hydrogen-bonding interactions are stronger than the intramolecular ones (Ref.). Vargas et al. found that although in cis-NMA (N -methylacetamide) dimers the intermolecular C-H⋯O=C interactions are 1.9 and 2.2 kcalmol, respectively, in trans-NMA, the value is only 1.1 kcalmol (Ref.). Scheiner found [J. Phys. Chem. A 121, 9411 (1999)] that the intermolecular C-H⋯O=C interaction between C H3 F as proton donor and H2 CO as acceptor is 1.20 kcalmol at the MP2/aug-cc-pVDZ level, 1.21 kcalmol at the CCSD (T) 6-31+ G** level and at the MP46-31+ G** level, and 1.18 kcalmol at the QCISD6-31+ G** level. These research results imply that the intramolecular C-H⋯O=C interaction may be smaller than 1.1 kcalmol.
    • (1999) J. Phys. Chem. A , vol.121 , pp. 9411
  • 79
    • 6944251055 scopus 로고
    • C. Moller and M. S. Plesset, Phys. Rev. 0031-899X 10.1103/PhysRev.46.618 46, 618 (1934); J. A. Pople, J. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976).
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Moller, C.1    Plesset, M.S.2
  • 81
    • 0348031808 scopus 로고
    • S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.466846 100, 7523 (1994); S. S. Xantheas, J. Chem. Phys. 102, 4505 (1995).
    • (1994) J. Chem. Phys. , vol.100 , pp. 7523
    • Xantheas, S.S.1
  • 82
    • 26444581690 scopus 로고
    • S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.466846 100, 7523 (1994); S. S. Xantheas, J. Chem. Phys. 102, 4505 (1995).
    • (1995) J. Chem. Phys. , vol.102 , pp. 4505
    • Xantheas, S.S.1


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