Zobrazeno 41 - 50
of 51
pro vyhledávání: '"35"'
Publikováno v:
Journal of the American Chemical Society, Vol. 127, No 35 (2005) pp. 12210-12211
We have performed a comparative study of the electronic properties of six different electron-doped metal phthalocyanine (MPc) compounds (ZnPc, CuPc, NiPc, CoPc, FePc, and MnPc), in which the electron density is controlled by means of potassium interc
Publikováno v:
Journal of the American Chemical Society. 127(23)
FosA is a manganese metalloglutathione transferase that confers resistance to the broad-spectrum antibiotic fosfomycin, which contains a phosphonate group. The active site of this enzyme consists of a high-spin Mn(2+) ion coordinated by endogenous li
Publikováno v:
Journal of the American Chemical Society. 124(36)
We report computational studies on Al(+)(H(2)O)(n), and HAlOH(+)(H(2)O)(n-1), n = 6-14, by the density functional theory based ab initio molecular dynamics method, employing a planewave basis set with pseudopotentials, and also by conventional method
Autor:
Allen M. Orville, Jeffrey M. Zaleski, Edward I. Solomon, Mindy I. Davis, Frank Neese, John D. Lipscomb
Publikováno v:
Journal of the American Chemical Society. 124(4)
The geometric and electronic structure of the high-spin ferric active site of protocatechuate 3,4-dioxygenase (3,4-PCD) has been examined by absorption (Abs), circular dichroism (CD), magnetic CD (MCD), and variable-temperature-variable-field (VTVH)
Publikováno v:
Journal of the American Chemical Society. 123(35)
During the past decade a number of HRgY molecules (H ) hydrogen; Rg ) Ar, Kr, Xe; Y ) an electronegative fragment) have been characterized experimentally in rare-gas solids and computationally by using ab initio methods.1,2 These species are formed f
Publikováno v:
Journal of the American Chemical Society. 123(11)
We present a quantum chemical ab initio study which demonstrates a new combined experimental and theoretical approach, whereby a comparison of calculated and experimental (1)H NMR chemical shifts allows the elucidation of structural arrangements in s
Publikováno v:
Journal of the American Chemical Society. 130:2428-2429
Hydrogen bonds play critical roles in protein structure, stability, and function. Conventionally, hydrogen bonds are mainly determined by X-ray crystallography and NOE-based NMR spectroscopy in indirect manners. In recent years, it was demonstrated t
Publikováno v:
Journal of the American Chemical Society. 128:15562-15563
Intermolecular arene C-H activation mediated by a divalent nickel species under extremely mild conditions is described. The reactions of either Ni(COD)2 with H[N(o-C6H4PR2)2] (H[R-PNP]; R = iPr, Cy) in benzene at room temperature or [R-PNP]NiCl with
Publikováno v:
Journal of the American Chemical Society. 97:7054-7068
The cocondensation reactions of Co atoms with CO at 6 to 15$sup 0$K were investigated for the first time using matrix infrared, Raman, uv-visible, and ESR spectroscopy. Using extremely low Co concentrations (Co:M approximately equal to 1:10$sup 4$ to
Publikováno v:
Journal of the American Chemical Society. 110:6762-6768
C 20 H 35 N 2 O 2 PS 6 Te cristallise dans P1 avec affinement jusqu'a 0,029. C 11 H 23 IN 2 S 4 Te cristallise dans Pbca avec affinement jusqu'a 0,024