메뉴 건너뛰기




Volumn 46, Issue 43, 2007, Pages 8295-8298

Homoleptic silver(I) acetylene complexes

Author keywords

Ab initio calculations; Alkynes; Charge density; Silver; Weakly coordinating anions

Indexed keywords

ACETYLENE; CHARGE DENSITY; COMPLEXATION; ELECTRONIC STRUCTURE;

EID: 36048938993     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200702688     Document Type: Article
Times cited : (88)

References (58)
  • 6
  • 7
  • 10
  • 24
  • 25
    • 36048933066 scopus 로고    scopus 로고
    • We explicitly exclude compounds characterized at very low temperatures in noble gas matrices
    • We explicitly exclude compounds characterized at very low temperatures in noble gas matrices.
  • 30
    • 36049004989 scopus 로고    scopus 로고
    • -3.
    • -3.
  • 31
    • 36049032487 scopus 로고    scopus 로고
    • -1.
    • -1.
  • 33
    • 36048994669 scopus 로고    scopus 로고
    • -3.
    • -3.
  • 37
    • 36049007842 scopus 로고    scopus 로고
    • National Institute of Standards and Technology
    • National Institute of Standards and Technology, http://www.nist.gov/.
  • 38
    • 36048999918 scopus 로고    scopus 로고
    • Crystal data for C18H11AgAlF24O 4 (3, Mr, 885.14, at 10(1) K with Mo Kα radiation (0.71073 Å, colorless fragment, orthorhombic, space group P212121, a, 11.5894(6, b, 14.9610(5, c, 15.7429(7) Å, V, 2729.7(2) Å3, Z, 4, F(000, 1720, Dcalcd, 2.154 g cm-3, μ, 0.96 mm-1. 91481 Bragg reflections were collected on a MAR345 imaging plate detector system with a rotating anode generator (Bruker FR591, 26787 independent reflections reflections, Rint, 0.0223. The data set was corrected for beam inhomogeneity and absorption effects [T min/Tmax, 0.762(2)/0.831(3, The deformation density was described by a multipole model see reference [36a,b, in terms of spherical harmonics multiplied by Slat
    • -3. CCDC-662335 (1), CCDC-662336 (2), and CCDC-646351 (3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_ request/cif..
  • 40
    • 36049034989 scopus 로고    scopus 로고
    • The crystallographic computing system, V. Petricek, M
    • Prague
    • b) Jana2000. The crystallographic computing system, V. Petricek, M. Dusek, L. Palatinus, Prague, 2000;
    • (2000) Dusek, L. Palatinus
    • Jana1
  • 45
    • 36048942088 scopus 로고    scopus 로고
    • We have optimized[38-43] the entire geometry of 3 at several HF-DFT levels with basis sets up to full triple-ζ-quality (best: def2-TZVPP) with and without a scalar relativistic small core 28-valence-electron ECP for silver (def-ECP, The results of the optimizations are included in the Supporting Information. Best agreement with the experiment was obtained at the at the B3LYP/def-ECP(Ag)/def2-TZVPP level of approximation that deviates only by -0.0014 (Ag-O, 0.0009 (Ag-C) and, 0.0004 Å (C≡C) from the multipolar model. This fine agreement supports the quality of the experimental study
    • [38-43] the entire geometry of 3 at several HF-DFT levels with basis sets up to full triple-ζ-quality (best: def2-TZVPP) with and without a scalar relativistic small core 28-valence-electron ECP for silver (def-ECP). The results of the optimizations are included in the Supporting Information. Best agreement with the experiment was obtained at the at the B3LYP/def-ECP(Ag)/def2-TZVPP level of approximation that deviates only by -0.0014 (Ag-O), -0.0009 (Ag-C) and + 0.0004 Å (C≡C) from the multipolar model. This fine agreement supports the quality of the experimental study.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.