Infrared and Raman Spectral Studies of π Complexes Formed Between Metals and CnHnRings

Recommended vapor pressure and thermophysical data for ferrocene

“…Therefore, we find it useful to compare our calculations with these two datasets. The ideal-gas thermodynamic data reported by Lippincott and Nelson [62] (calculated using structural parameters and vibrational frequencies available at that time [46,63] and assuming free rotation of cyclopentadienyl rings) are in reasonable agreement, while the subsequent data reported by Turnbull [61] (calculated using structural parameters [4] and vibrational frequencies [64] and assuming restricted internal rotation with the energy barrier of 4.6 kJ Á mol À1 ) are in disagreement with our calculations and other literature data [65]. This suggests that the enthalpy adjustments calculated using the data by Turnbull [61] should be reconsidered.…”

“…(b) Standard ideal-gas entropies X S g0 m (p = 10 5 Pa). j, Lippincott and Nelson [62] (using experimental frequencies [46] and assuming free rotations of cyclopentadienyl rings); h, Turnbull [61] (using experimental frequencies [64] and assuming hindered rotation of cyclopentadienyl rings); , Rojas and Vieyra-Eusebio [65] (DFT, functional PW91, no other details are given, only C g0 p;m are reported); 4, Adrews and Westrum [40] (using experimental frequencies [64] and assuming free rotation of cyclopentadienyl rings, only S g0 m reported) d, values calculated in this work using experimental frequencies [51] and 1D-HR formalism. (3) for the liquid phase: A 0 = 2.632489, A 1 = 3.357441 Á 10 À4 , A 2 = À7.568057 Á 10 À7 , T 0 = 473.3 K, and p 0 = 16,750 Pa.…”

Electronic structures of organometallic complexes of f elements LXXIV: First Raman spectroscopic polarization measurements on uniformly oriented sandwich complex molecules: Bis(η5-pentamethylcyclopentadienyl)ruthenium

“…These may be divided into nine skeletal (A 1 0 þ A 1 00 þ A 2 00 þ 2E 1 0 þ E 1 00 ) [19] and 48 intraligand vibrations (3a 1 0 þ a 1 00 þ a 2 0 þ 3a 2 00 þ 4e 1 0 þ 4e 1 00 þ 6e 2 0 þ 6e 2 00 ) [20]. For a better discrimination the irreps of the skeletal vibrations are written in uppercase, but the intra-ligand ones in lowercase.…”

“…Essentially, three different numberings (n i ) of intra-ligand vibrations of (C 5 H 5 ) À (and thus also [C 5 C 5 ] À ) exist [7,8,19,21]. As the previously assigned vibrations for NaCp* [8] and complex 2 [7] were used here for comparison purposes, we adopt the numbering used there.…”

Reduction of a Metal–Organic Framework by an Organometallic Complex: Magnetic Properties and Structure of the Inclusion Compound [(η5‐C5H5)2Co]0.5@MIL‐47(V)

“…In the neutral form of (paramagnetic) cobaltocene, the band appears in the region around 778 cm À1 and is shifted to 867 cm À1 for the (diamagnetic) cobaltocenium cation. [9] The crystal structure of 1 (Figure 1) was solved by a Rietveld analysis of powder X-ray diffraction data (for details, see the Supporting Information). The MIL-47(V) framework is known to be very rigid, in contrast to the breathing nature of MIL-53(Al) that allows large changes of the cell volume (AE 470 3 ; 33 %).…”