Discovery of 1273-86-5

The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing theoretical assessments of solvent structures and their interactions with reaction intermediates and transition states. Product Details of 1273-86-5, you can also check out more blogs about1273-86-5

While the job of a research scientist varies, most chemistry careers in research are based in laboratories,Product Details of 1273-86-5, where research is conducted by teams following scientific methods and standards. In a patent，Which mentioned a new discovery about 1273-86-5

Optimized geometries and vOH stretching frequencies are reported for a set of monosubstituted ferrocenes, Fe(C5H5)(C 5H4R) [R = (CH2)nOH (n = 1-4), CH(Me)OH, CH(tBu)OH], at the BP86 level of density functional theory. In addition, NMR chemical shifts have been computed at the GIAO-B3LYP level. In all species studied, the most stable conformer is characterized by an OH…Fe moiety with Fe…H distances in the region between 2.61 and 2.95 A, followed by conformers with OH…pi interactions involving the C(ipso) atoms of the cyclopentadienyl ring. According to population and topological (Bader) analyses of the electron density, these conformers are stabilized by weak electrostatic interactions, rather than by true intramolecular hydrogen bonds. The VOH stretching frequencies are a very sensitive probe for the OH…Fe interaction, and the observed red-shift of this band relative to isomers with “free” OH bonds, which can exceed 100 cm-1, is well reproduced computationally. When other H-bond acceptors are present, the intramolecular OH…Fe interaction cannot compete with intermolecular H-bond formation, as has been explicitly shown in a Car-Parrinello molecular dynamics (CPMD) simulation of Fe(C5H5)-(C 5H4CH2OH) in water. Compared to these unconstrained ferrocene-containing alcohols, somewhat stronger OH…Fe interactions can be present in ansa derivatives, e.g., in a [2]ferrocenophane derivative with a CH2CH2OH group, for which a bond path between Fe and the alcoholic H atom is found.

The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing theoretical assessments of solvent structures and their interactions with reaction intermediates and transition states. Product Details of 1273-86-5, you can also check out more blogs about1273-86-5

Reference：
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion