A linear relationship is found between the best equilibrium bond lengths and their MP2 or B3LYP estimates. These (and similar) linear relationships permit to estimate the CO bond length with an accuracy of 0.002Å within the full range of 1.10–1.43Å, corresponding to single, double, and ...
IL: ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF4]) is presented by pink oval cation and blue circle anion; bCN: boric acid modified ultrathin CN nanosheets, where borate species are presented by light blue urchin symbols; Co single atoms are presented by orange balls....
radiolysis of PVA was initiated by liberation of H and OH groups leading to scission of the main chains and formation of carbonyl and double bond groups... NM El-Sawy,MB El-Arnaouty,AMA Ghaffar - Journal of Macromolecular Science: Part D - Reviews in Polymer Processing 被引量: 26发表: ...
Studies the metal-metal bond length variability in Co[sub 3](dipyridylamide)[sub 4]Cl[sub 2] by gradient-corrected density functional theory calculations. X-ray structure of isomer displaying equivalent metal-metal distances; Analysis of the electronic structure and bonding in the ground state.年份...
The alignment is obtained by inserting gap characters into the sequences in such a way that all sequences end up having the same length, while each position (column) in the MSA corresponds to a putative ancestral sequence. The goal of the MSA is to represent the evolutionary relationships ...
Mediated by the central Cr atom, the O-O bond length of the peroxide-type intermediate elongates continuously and passes over the second transition state (TS2) with a substantially low energy barrier of only 0.09 eV to come to the final state (FS), releasing a large energy of 4.52...
Cumulated double bond systems as ligands : XI. Di- an tri-nuclear iron complexes resulting from the reaction of [Fe2(CO)9] with R N S N R (R = t-C4H9, 4-MeC6H4); crystal and molecular structure of (Fe2(CO)6{RNC(O)S}] [Fe3(CO)9(RNS)S]... Reaction of R N S N R (...
The ellipsis after the name of a function indicates that this function keeps developing toward engaging a greater number of participants, the extent of which is reflected by the relative length of the surrounding box after the ellipsis. Black arrows show the derivative relations between functions. ...
Thus, combined spectroscopic and DFT data indicate a strong preference for a single CoIV=O unit per [Co4O4]n+ due to (1) energetic penalty of complete acetate ligand dissociation (see “DFT analysis” and Equation S1), (2) discrepancy in the Co–O bond length for species with two Co...
viral S protein subunit vaccines generated higher NAb titers and increased complete protection as compared to full-length S protein, live-attenuated SARS-CoV and DNA-based S protein vaccines [119]. As a whole, S protein is the approved target site in MERS/SARS vaccine development, and the ...