The crystal structure data of diazo compounds have been retrieved from the Cambridge Structural Database (CSD), which hit 177 entries to indicate that the angle of 172.9掳 in 1 lies in one of the most bent structures. The CSD search also indicated that diazo compounds consisting of a ...
Bent bond, also known asbanana bond, is a term inchemistrythat refers to a type ofcovalentchemical bondwith a geometry somewhat reminiscent of abanana.The term itself is a general representation of electron density orconfiguration resembling a similar "bent" structure within small ringmolecules, su...
Geometry optimisation Geometry optimisations were performed for all the structures GNs(shown in Fig. 1), VGNs and Xy/VGNs. The observed average C-C bond length and bond angle (C-C-C) for GNs is 1.42 Å and 120º, which is in good agreement with the theoretical and experimental fi...
Bent bond, also known asbanana bond, is a term inchemistrythat refers to a type ofcovalentchemical bondwith a geometry somewhat reminiscent of abanana. The term itself is a general representation of electron density or configuration resembling a similar "bent" structure within small ring molecules...
The methoxo ligand is significantly deviated from the usual bent geometry. The three atoms Ti, O, and C are nearly collinear (Ti O C angle; 171(1)°), and the Ti O bond distance is very short (1.77(1) Å). The slightly bent configuration of the axial bonding system is accounted ...
The two-f TZ2P CCSD(T) optimized geometry of 5B2 CrH2 is re = 1·658 and e = 114·4° (118° ± 5° is the experimentally estimated bond angle), while the harmonic vibrational frequencies are 1(a1) = 1710, 2(a1) = 582, and 3(b2) = 1683 cm-1 (experimentally assigned ...
The methoxo ligand is significantly deviated from the usual bent geometry. The three atoms Ti, O, and C are nearly collinear (Ti O C angle; 171(1)°), and the Ti O bond distance is very short (1.77(1) Å). The slightly bent configuration of the axial bonding system is accounted ...
Two rings in the oxo-bridged dimer also make the interplanar angle of 27.7° instead of expected angle of 60° due to the bridging alkenic bond. EPR, 1H NMR and Mssbauer spectral data are indicative of strong anti-ferromagnetic coupling between two high-spin iron(III) centers via bridging...
The angle ϕ between the C–D bond and the para axis of the biphenyl fragment is fixed to 60°. In the present case, we assumed the biphenyl biaxiality parameters, Δbiax, to be a constant within the temperature range of stability of the mesophases. The average value of 0.037 was ...
terminal chains were taken into account as factors that influence the liquid crystalline properties. A number of 172 bent-core compounds with symmetrical calamitic wings were selected from the literature. All corresponding structures were fully optimized using the DFT, and the molecular descriptors were...