By Frayne C.
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Extra resources for Cooling Water Treatment, Principles and Practice vol.1 & 2
This is probably due to the dimension of the active site and strongly justiﬁes our choice to perform all the subsequent computations with B3LYP functional, only. G(d,p) basis set; rough g-factors tensor has been diagonalized in order to better compare the experimental data. 2 Computational details and strategy In order to correctly treat the macromolecular environment, we have partitioned our system in two regions: the active site treated at QM level and the outer region treated at MM level. Hybrid QM/MM computations have been performed using a local modiﬁed version of Gaussian 09 code , in which the local self-consistent ﬁeld technique (LSCF) [40, 41] has been implemented.
Doi:10. 21069 35. De Moor BA, M-F Reyniers, Gobin OC, Lercher JA, Marin GB (2010) Adsorption of C2–C8 n-alkanes in zeolites. J Phys Chem C 115(4):1204–1219. 1021/jp106536m 36. Hampson JA, Rees LVC (1993) Adsorption of ethane and propane in silicalite-1 and zeolite NaY: determination of single components, mixture and partial adsorption data using an isosteric system. J Chem Soc, Faraday Trans 89:3169–3176 123 37. Stach H, Fiedler K, Janchen J (1993) Correlation between initial heats of adsorption and structural parameters of molecular sieves with different chemical composition—a calorimetric study.
The most important difference is the replacement of the relatively weak ligand methionine by a glutamate anion capable of a much more important interaction. As previously said, this reorganization of the active site leaves a free position in the coordination sphere of the copper II ion that is usually ﬁlled with a water molecule, therefore, leading to a pentacoordinate structure. Copper II ion bears, in both cases, an unpaired electron, mainly centered on metal but exhibiting quite an important delocalization over the different ligands in particular with the cysteine residue, as conﬁrmed for instance by electron spin resonance (ESR) spectrum.
Cooling Water Treatment, Principles and Practice vol.1 & 2 by Frayne C.