메뉴 건너뛰기




Volumn 107, Issue 14, 1997, Pages 5406-5421

Natural bond orbital analysis of steric interactions

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000503224     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474248     Document Type: Article
Times cited : (278)

References (61)
  • 1
    • 0004200260 scopus 로고
    • Wadsworth, Monterey
    • Steric phenomena are discussed in relation to reactivity and conformational analysis in practically all organic chemistry textbooks. As representative examples, see J. McMurry, Organic Chemistry, 3rd ed. (Wadsworth, Monterey, 1992), pp. 118-132; J. March, Advanced Organic Chemistry (Wiley, New York, 1992), pp. 511-517, 749-754; A. Streitwieser, H. H. Clayton, and E. M. Kosower, Introduction to Organic Chemistry, 4th ed. (MacMillan, New York, 1992), pp. 179, 180.
    • (1992) Organic Chemistry, 3rd Ed. , pp. 118-132
    • McMurry, J.1
  • 2
    • 85033185624 scopus 로고    scopus 로고
    • Wiley, New York
    • Steric phenomena are discussed in relation to reactivity and conformational analysis in practically all organic chemistry textbooks. As representative examples, see J. McMurry, Organic Chemistry, 3rd ed. (Wadsworth, Monterey, 1992), pp. 118-132; J. March, Advanced Organic Chemistry (Wiley, New York, 1992), pp. 511-517, 749-754; A. Streitwieser, H. H. Clayton, and E. M. Kosower, Introduction to Organic Chemistry, 4th ed. (MacMillan, New York, 1992), pp. 179, 180.
    • Advanced Organic Chemistry , vol.1992 , pp. 511-517
    • March, J.1
  • 3
    • 0004272649 scopus 로고
    • MacMillan, New York
    • Steric phenomena are discussed in relation to reactivity and conformational analysis in practically all organic chemistry textbooks. As representative examples, see J. McMurry, Organic Chemistry, 3rd ed. (Wadsworth, Monterey, 1992), pp. 118-132; J. March, Advanced Organic Chemistry (Wiley, New York, 1992), pp. 511-517, 749-754; A. Streitwieser, H. H. Clayton, and E. M. Kosower, Introduction to Organic Chemistry, 4th ed. (MacMillan, New York, 1992), pp. 179, 180.
    • (1992) Introduction to Organic Chemistry, 4th Ed. , pp. 179
    • Streitwieser, A.1    Clayton, H.H.2    Kosower, E.M.3
  • 4
    • 85033159380 scopus 로고    scopus 로고
    • note
    • For example, more than 1200 papers listed in the 1993 Science Citation Index attributed observed phenomena to "steric" factors.
  • 9
    • 0024821263 scopus 로고
    • N. A. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989); J.-H. Lii and N. A. Allinger, ibid. 111, 8576; N. A. Allinger, F. B. Li, and L. Q. Yan, J. Comput. Chem. 11, 848.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 8551
    • Allinger, N.A.1    Yuh, Y.H.2    Lii, J.-H.3
  • 10
    • 0024804228 scopus 로고    scopus 로고
    • N. A. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989); J.-H. Lii and N. A. Allinger, ibid. 111, 8576; N. A. Allinger, F. B. Li, and L. Q. Yan, J. Comput. Chem. 11, 848.
    • J. Am. Chem. Soc. , vol.111 , pp. 8576
    • Lii, J.-H.1    Allinger, N.A.2
  • 11
    • 84986492458 scopus 로고    scopus 로고
    • N. A. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989); J.-H. Lii and N. A. Allinger, ibid. 111, 8576; N. A. Allinger, F. B. Li, and L. Q. Yan, J. Comput. Chem. 11, 848.
    • J. Comput. Chem. , vol.11 , pp. 848
    • Allinger, N.A.1    Li, F.B.2    Yan, L.Q.3
  • 12
    • 84986518863 scopus 로고
    • P. K. Weiner and P. A. Kollman, J. Comput. Chem. 2, 287 (1981); S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984); S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
    • (1981) J. Comput. Chem. , vol.2 , pp. 287
    • Weiner, P.K.1    Kollman, P.A.2
  • 14
    • 84988053694 scopus 로고
    • P. K. Weiner and P. A. Kollman, J. Comput. Chem. 2, 287 (1981); S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984); S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
    • (1986) J. Comput. Chem. , vol.7 , pp. 230
    • Weiner, S.J.1    Kollman, P.A.2    Nguyen, D.T.3    Case, D.A.4
  • 19
  • 25
    • 0007852332 scopus 로고
    • J. P. Toennies, Chem. Phys. Lett. 20, 238 (1973); Faraday Discuss. Chem. Soc. 55, 129 (1973); J. P. Toennies, W. Welz, and G. Wolf, J. Chem. Phys. 71, 614 (1979).
    • (1973) Chem. Phys. Lett. , vol.20 , pp. 238
    • Toennies, J.P.1
  • 26
    • 0001090209 scopus 로고
    • J. P. Toennies, Chem. Phys. Lett. 20, 238 (1973); Faraday Discuss. Chem. Soc. 55, 129 (1973); J. P. Toennies, W. Welz, and G. Wolf, J. Chem. Phys. 71, 614 (1979).
    • (1973) Faraday Discuss. Chem. Soc. , vol.55 , pp. 129
  • 27
    • 0001627729 scopus 로고
    • J. P. Toennies, Chem. Phys. Lett. 20, 238 (1973); Faraday Discuss. Chem. Soc. 55, 129 (1973); J. P. Toennies, W. Welz, and G. Wolf, J. Chem. Phys. 71, 614 (1979).
    • (1979) J. Chem. Phys. , vol.71 , pp. 614
    • Toennies, J.P.1    Welz, W.2    Wolf, G.3
  • 35
    • 34250926854 scopus 로고
    • V. Fock, Z. Phys. 61, 126 (1930).
    • (1930) Z. Phys. , vol.61 , pp. 126
    • Fock, V.1
  • 37
    • 0000728735 scopus 로고
    • P. A. Christiansen and W. E. Palke, Chem. Phys. Lett. 31, 462 (1975); J. Chem. Phys. 67, 57 (1977).
    • (1977) J. Chem. Phys. , vol.67 , pp. 57
  • 45
    • 0004107551 scopus 로고
    • Reference 15, pp. 1065-1075; Ref. 12, p. 544; Prentice-Hall, Englewood Cliffs, NJ
    • Reference 15, pp. 1065-1075; Ref. 12, p. 544; K. S. Pitzer, Quantum Chemistry (Prentice-Hall, Englewood Cliffs, NJ, 1953), pp. 201, 202.
    • (1953) Quantum Chemistry , pp. 201
    • Pitzer, K.S.1
  • 46
    • 85033167210 scopus 로고    scopus 로고
    • Reference 15, pp. 1065-1075; Ref. 12, p. 544; Ref. 16, pp. 486, 487
    • Reference 15, pp. 1065-1075; Ref. 12, p. 544; Ref. 16, pp. 486, 487.
  • 47
    • 85033166294 scopus 로고    scopus 로고
    • Reference 15, p. 32
    • Reference 15, p. 32.
  • 48
    • 85033175782 scopus 로고    scopus 로고
    • note
    • The selected range contains energies that are low enough (<100 kcal/mol) not to produce strong distortions of the electron distribution, yet high enough (>0.01 kcal/mol) not to be affected by incorrect behavior of Gaussian basis functions at large distances where repulsion is negligible.
  • 49
    • 85033179201 scopus 로고    scopus 로고
    • Reference 15, p. 1071
    • Reference 15, p. 1071.
  • 52
    • 85033187027 scopus 로고    scopus 로고
    • Reference 15, pp. 1064-1071
    • Reference 15, pp. 1064-1071.
  • 54
    • 85033184846 scopus 로고    scopus 로고
    • Reference 32, p. 260
    • Reference 32, p. 260.
  • 55
    • 5244264312 scopus 로고
    • Y. V. Zefirov and P. M. Zorkii, J. Struct. Chem. 15, 102 (1974); 17, 644 (1976); Y. V. Zefirov and M. A. Porai-Koshits, ibid. 27, 239 (1986).
    • (1974) J. Struct. Chem. , vol.15 , pp. 102
    • Zefirov, Y.V.1    Zorkii, P.M.2
  • 56
    • 5244264312 scopus 로고
    • Y. V. Zefirov and P. M. Zorkii, J. Struct. Chem. 15, 102 (1974); 17, 644 (1976); Y. V. Zefirov and M. A. Porai-Koshits, ibid. 27, 239 (1986).
    • (1976) J. Struct. Chem. , vol.17 , pp. 644
  • 59
    • 36549094851 scopus 로고
    • A. E. Reed and F. Weinhold, J. Chem. Phys. 84, 2428 (1986); E. D. Glendening, J. K. Badenhoop, and F. Weinhold, NBO 4.0 Program Manual Sections B.2.3 and B.2.6 (available through the Theoretical Chemistry Institute, Univesity of Wisconsin, Madison).
    • (1986) J. Chem. Phys. , vol.84 , pp. 2428
    • Reed, A.E.1    Weinhold, F.2
  • 60
    • 0004025313 scopus 로고    scopus 로고
    • Sections B.2.3 and B.2.6 (available through the Theoretical Chemistry Institute, Univesity of Wisconsin, Madison)
    • A. E. Reed and F. Weinhold, J. Chem. Phys. 84, 2428 (1986); E. D. Glendening, J. K. Badenhoop, and F. Weinhold, NBO 4.0 Program Manual Sections B.2.3 and B.2.6 (available through the Theoretical Chemistry Institute, Univesity of Wisconsin, Madison).
    • NBO 4.0 Program Manual
    • Glendening, E.D.1    Badenhoop, J.K.2    Weinhold, F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.