메뉴 건너뛰기




Volumn 9, Issue 3, 1998, Pages 187-202

Ab Initio (GIAO) Calculations of Absolute Nuclear Shieldings for Representative Compounds Containing 1 (2)H, 6(7)Li, 11B, 13C, 14(15)N, 17O, 19F, 29Si, 31P, 33S, and 35Cl Nuclei

Author keywords

Absolute nuclear shieldings; DFT; GIAO; HF 6 311 + +G**

Indexed keywords


EID: 0000409008     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1022419030317     Document Type: Article
Times cited : (93)

References (73)
  • 1
    • 40749094858 scopus 로고
    • Ditchfield, R. Mol. Phys. 1974, 27, 789. Chesnut, D. B. Ab initio calculations of NMR chemical shielding, in Annu. Rep. NMR Spectrosc. 1994, 29, 1. Iuliucci, R. J.; Facelli, J. C.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1995, 117, 2336. Pulay, P.; Hinton, J. F. Encyclopedia of Nuclear Magnetic Resonance, vol. 7; Wiley: New York, p. 4337.
    • (1974) Mol. Phys. , vol.27 , pp. 789
    • Ditchfield, R.1
  • 2
    • 0009671631 scopus 로고
    • Ab initio calculations of NMR chemical shielding
    • Ditchfield, R. Mol. Phys. 1974, 27, 789. Chesnut, D. B. Ab initio calculations of NMR chemical shielding, in Annu. Rep. NMR Spectrosc. 1994, 29, 1. Iuliucci, R. J.; Facelli, J. C.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1995, 117, 2336. Pulay, P.; Hinton, J. F. Encyclopedia of Nuclear Magnetic Resonance, vol. 7; Wiley: New York, p. 4337.
    • (1994) Annu. Rep. NMR Spectrosc. , vol.29 , pp. 1
    • Chesnut, D.B.1
  • 3
    • 0029272947 scopus 로고
    • Ditchfield, R. Mol. Phys. 1974, 27, 789. Chesnut, D. B. Ab initio calculations of NMR chemical shielding, in Annu. Rep. NMR Spectrosc. 1994, 29, 1. Iuliucci, R. J.; Facelli, J. C.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1995, 117, 2336. Pulay, P.; Hinton, J. F. Encyclopedia of Nuclear Magnetic Resonance, vol. 7; Wiley: New York, p. 4337.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 2336
    • Iuliucci, R.J.1    Facelli, J.C.2    Alderman, D.W.3    Grant, D.M.4
  • 4
    • 0009727524 scopus 로고    scopus 로고
    • Wiley: New York
    • Ditchfield, R. Mol. Phys. 1974, 27, 789. Chesnut, D. B. Ab initio calculations of NMR chemical shielding, in Annu. Rep. NMR Spectrosc. 1994, 29, 1. Iuliucci, R. J.; Facelli, J. C.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1995, 117, 2336. Pulay, P.; Hinton, J. F. Encyclopedia of Nuclear Magnetic Resonance, vol. 7; Wiley: New York, p. 4337.
    • Encyclopedia of Nuclear Magnetic Resonance , vol.7 , pp. 4337
    • Pulay, P.1    Hinton, J.F.2
  • 16
    • 0000390536 scopus 로고    scopus 로고
    • Understanding NMR chemical shifts
    • Jameson, C. J. Understanding NMR chemical shifts, Annu. Rev. Phys. Chem. 1996, 47, 135. See also Günther, H. Encyclopedia of Nuclear Magnetic Resonance, vol. 5; Wiley: New York, 1996, p. 2807.
    • (1996) Annu. Rev. Phys. Chem. , vol.47 , pp. 135
    • Jameson, C.J.1
  • 17
    • 0003200602 scopus 로고    scopus 로고
    • Wiley: New York
    • Jameson, C. J. Understanding NMR chemical shifts, Annu. Rev. Phys. Chem. 1996, 47, 135. See also Günther, H. Encyclopedia of Nuclear Magnetic Resonance, vol. 5; Wiley: New York, 1996, p. 2807.
    • (1996) Encyclopedia of Nuclear Magnetic Resonance , vol.5 , pp. 2807
    • Günther, H.1
  • 19
    • 0009219924 scopus 로고    scopus 로고
    • Wiley: New York
    • Liu, F.; Phung, C. G.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1996, 118, 10629. See also Reed, D. Encyclopedia of Nuclear Magnetic Resonance, vol. 2; Wiley: New York, 1996, p. 1002.
    • (1996) Encyclopedia of Nuclear Magnetic Resonance , vol.2 , pp. 1002
    • Reed, D.1
  • 46
    • 0001939361 scopus 로고
    • Oxygen NMR. Characteristic parameters and applications
    • P. Diehl, E. Fleck, and R. Kosfeld, eds.; Springer-Verlag: Berlin
    • Kintzinger, J.-P. Oxygen NMR. Characteristic parameters and applications, in NMR Basic Principles and Progress, vol. 17, P. Diehl, E. Fleck, and R. Kosfeld, eds.; Springer-Verlag: Berlin, 1981, p. 1.
    • (1981) NMR Basic Principles and Progress , vol.17 , pp. 1
    • Kintzinger, J.-P.1
  • 58
    • 0000883911 scopus 로고
    • Chlorine, bromine and iodine NMR. Physico-chemical and biological applications
    • P. Diehl, E. Fluck, and R. Kosfeld, eds.; Springer-Verlag: Berlin
    • Lindman, B.; Forsén, S. Chlorine, bromine and iodine NMR. Physico-chemical and biological applications, in NMR Basic Principles and Progress, vol. 12, P. Diehl, E. Fluck, and R. Kosfeld, eds.; Springer-Verlag: Berlin, 1976, p. 1.
    • (1976) NMR Basic Principles and Progress , vol.12 , pp. 1
    • Lindman, B.1    Forsén, S.2
  • 60
    • 2342489594 scopus 로고    scopus 로고
    • Personal communication
    • Legon, A. C. Personal communication.
    • Legon, A.C.1
  • 63
    • 19944391655 scopus 로고    scopus 로고
    • The ab initio computation of nuclear magnetic resonance chemical shielding
    • K. B. Lipkowitz and D. B. Boyd, eds.; VCH Publishers: New York
    • Chesnut, D. B. The ab initio computation of nuclear magnetic resonance chemical shielding, in Reviews of Computational Chemistry, vol. 8, K. B. Lipkowitz and D. B. Boyd, eds.; VCH Publishers: New York, 1996, pp. 245-297.
    • (1996) Reviews of Computational Chemistry , vol.8 , pp. 245-297
    • Chesnut, D.B.1
  • 65
    • 23544441325 scopus 로고
    • Suárez, C.; True, N. S.; Weiss, B. E. Bol. Soc. Chil. Quím. 1989, 34, 15 (Chem. Abstr. 1989, 111, 193987u).
    • (1989) Chem. Abstr. , vol.111


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.