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Volumn 101, Issue 32, 1997, Pages 5789-5798

Planar and nonplanar conformations of (meso-tetraphenylporphinato)nickel(II) in solution as inferred from solution and solid-state Raman spectroscopy

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NICKEL COMPOUNDS; RAMAN SPECTROSCOPY; SINGLE CRYSTALS; SOLUTIONS; THERMAL EFFECTS;

EID: 0031558378     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970496f     Document Type: Article
Times cited : (62)

References (53)
  • 26
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    • see: (b) Maclean, A. L.; Foran, G. J.; Kennedy, B. J.; Turner, P.; Hambley, T. W. Aust. J. Chem. 1996, 49, 1273. The reported structure is of the same space group and the bond lengths and bond angles are very close in the two structures. The reported displacements along the normal coordinates are from the structure of ref 11a.
    • (1996) Aust. J. Chem. , vol.49 , pp. 1273
    • Maclean, A.L.1    Foran, G.J.2    Kennedy, B.J.3    Turner, P.4    Hambley, T.W.5
  • 30
    • 33748481964 scopus 로고
    • For describing the nonbonding interactions, the Lennard-Jones 12-6 type expression was used except for hydrogen atoms for which the exponential-6 type expression was used. For the electrostatic (Coulombic) interactions result from monopole - monopole interactions of partial atomic charges, see: Rappé, A. K.; Goddard, W. A., III. J. Phys. Chem. 1991, 95, 3358.
    • (1991) J. Phys. Chem. , vol.95 , pp. 3358
    • Rappé, A.K.1    Goddard III, W.A.2
  • 31
    • 5544252290 scopus 로고    scopus 로고
    • note
    • -1) (ref 2).
  • 32
    • 5544301083 scopus 로고    scopus 로고
    • note
    • Generally, the mean positional error for the X-ray crystal structures of synthetic porphyrins in three dimensions is about 0.006 A when the final refinement factor (A-value) is 0.07. However, in one (out-of-plane) and two (in-plane) dimensions, these errors are about 0.003 and 0.005 Å, respectively, assuming a Gaussian-distributed probability density function for the deviations (ref 2).
  • 41
    • 5544276628 scopus 로고
    • Ph.D. Thesis, University of Bremen, Germany, Jan
    • Jentzen, W. Ph.D. Thesis, University of Bremen, Germany, Jan 1994.
    • (1994)
    • Jentzen, W.1
  • 44
    • 5544321615 scopus 로고    scopus 로고
    • Ph.D. Thesis, University of Bremen, Germany, May
    • (a) Unger, E. Ph.D. Thesis, University of Bremen, Germany, May 1996.
    • (1996)
    • Unger, E.1
  • 46
    • 0015238929 scopus 로고
    • The optimum metal-nitrogen distance for planar metalloporphyrins is thought to be about 2.01 Å, see: Hoard, J. L. Science 1971, 174, 1295 and Hoard, J. L. Ann. N. Y. Acad. Sci. 1973, 206, 18. Upon comparing the metal-nitrogen distances of recently crystallized X-ray crystal structures of metalloporphines (ref 7), copper porphyrins best fulfill this condition.
    • (1971) Science , vol.174 , pp. 1295
    • Hoard, J.L.1
  • 47
    • 0015823114 scopus 로고
    • The optimum metal-nitrogen distance for planar metalloporphyrins is thought to be about 2.01 Å, see: Hoard, J. L. Science 1971, 174, 1295 and Hoard, J. L. Ann. N. Y. Acad. Sci. 1973, 206, 18. Upon comparing the metal-nitrogen distances of recently crystallized X-ray crystal structures of metalloporphines (ref 7), copper porphyrins best fulfill this condition.
    • (1973) Ann. N. Y. Acad. Sci. , vol.206 , pp. 18
    • Hoard, J.L.1
  • 48
    • 5544270273 scopus 로고
    • Ph.D. Thesis, Princeton University, Oct
    • Li, X.-Y. Ph.D. Thesis, Princeton University, Oct 1988.
    • (1988)
    • Li, X.-Y.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.