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Volumn 27, Issue 10, 2003, Pages 1490-1496

Solid state conformational and theoretical study of complexes containing the (CxN)Pd moiety (CxN = 2-(phenylazo)phenyl-C,N and its derivatives)

Author keywords

[No Author keywords available]

Indexed keywords

CHELATE; PALLADIUM COMPLEX; PHENYL GROUP; SUCCINIMIDE DERIVATIVE;

EID: 0142105899     PISSN: 11440546     EISSN: None     Source Type: Journal    
DOI: 10.1039/b302653a     Document Type: Article
Times cited : (32)

References (42)
  • 12
    • 0142066533 scopus 로고    scopus 로고
    • COLLECT, Nonius BV, 1997-2000
    • COLLECT, Nonius BV, 1997-2000.
  • 13
    • 0031059866 scopus 로고    scopus 로고
    • "Processing of X-ray Diffraction Data Collected in Oscillation Mode", Methods in Enzymology
    • eds. C. W. Carter Jr. and R. M. Sweet, Academic Press
    • DENZO-SCALEPACK, Z. Otwinowski and W. Minor, "Processing of X-ray Diffraction Data Collected in Oscillation Mode", Methods in Enzymology, Macromolecular Crystallography, part A, eds. C. W. Carter Jr. and R. M. Sweet, Academic Press, 1997, vol. 276, p. 307-326.
    • (1997) Macromolecular Crystallography , vol.276 , Issue.PART A , pp. 307-326
    • Otwinowski, Z.1    Minor, W.2
  • 19
    • 0142066532 scopus 로고    scopus 로고
    • Wavefunction Inc., Irvine, CA
    • Spartan'02 (build 119), Wavefunction Inc., Irvine, CA.
    • Spartan'02 (Build 119)
  • 38
    • 0142129765 scopus 로고    scopus 로고
    • note
    • Prior to final geometry optimization and properties calculations, a preliminary minimization at the semiempirical PM3(d) level was performed starting from the X-ray structure, and then refined with Gaussian 98, first at the restricted HF/3-21G level and then at the final DFT-B3LYP/3-21G(d) level with tight convergence criteria.
  • 42
    • 0142066528 scopus 로고    scopus 로고
    • note
    • Diatropicity and therefore NICS values are said to be relatively insensitive to geometry variations in aromatic systems [see ref. 37], but only somewhat so to the basis set, therefore it is recommended to use a basis set as high as possible with diffuse functions. The reported values [see ref. 36] for benzene are -9.7 with the 6-31+G* basis set, and -11.5 with 6-31G*.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.