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Volumn 42, Issue 26, 2003, Pages 8615-8617

cis-{Pt(NH3)2(L)}2+/+ (L = Cl, H 2O, NH3) Binding to Purines and CO: Does π-Back-Donation Play a Role?

Author keywords

[No Author keywords available]

Indexed keywords

CISPLATIN DERIVATIVE; LIGAND; PLATINUM COMPLEX; PURINE; CARBON MONOXIDE; CISPLATIN; DRUG DERIVATIVE; PURINE DERIVATIVE;

EID: 0347594104     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic035022b     Document Type: Article
Times cited : (21)

References (40)
  • 26
    • 0345491105 scopus 로고
    • All calculations are carried out using the program suite: Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 2000. These calculations utilized the B3LYP functional (Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.) together with the LACVP** basis set (Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.). Computational details are given in the Supporting Information.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.T.1    Yang, W.T.2    Parr, R.G.3
  • 27
    • 0000189651 scopus 로고
    • All calculations are carried out using the program suite: Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 2000. These calculations utilized the B3LYP functional (Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.) together with the LACVP** basis set (Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.). Computational details are given in the Supporting Information.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 28
    • 33745770836 scopus 로고
    • All calculations are carried out using the program suite: Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 2000. These calculations utilized the B3LYP functional (Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.) together with the LACVP** basis set (Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.). Computational details are given in the Supporting Information.
    • (1985) J. Chem. Phys. , vol.82 , pp. 270
    • Hay, P.J.1    Wadt, W.R.2
  • 30
    • 0347981320 scopus 로고    scopus 로고
    • note
    • Our computed CO bond length of 1.138 Å is 0.01 Å longer than the experimentally observed 1.128 Å confirming the tendency of the B3LYP functional to give slightly longer bonds compared to experimental values. Similar results were also obtained for CO with correlated wave function methods (ref 25).
  • 31
    • 0346720548 scopus 로고    scopus 로고
    • note
    • -1, giving a satisfactory agreement with the observed relative trend. This constant shift between theory and experiment is a well-known problem and is often corrected by empirically shifting the computed values. Here, we use uncorrected frequencies.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.