A comparative study of the resonance Raman spectra of a number of hemoproteins with excitation in the Soret region reveals features that characterize the valence and spin state of the iron. (a) The frequency of the strongest band in the spectra for reduced (ferrous) hemoproteins always occurs between 1356 and 1361 cm-l, whereas for oxidized (ferric) proteins it occurs between 1370 and 1378 cm-l...

The crystal structure of the title compound, C(14)H(17)NO(2), solved and refined against synchrotron diffraction data, contains one formula unit in an asymmetric unit. In the crystal, mol-ecules form right-handed helices located at the 2(1) screw axis parallel to the a-axis direction, generated by O-H⋯N hydrogen bonding between the hy-droxy group and carbonitrile group of an adjacent mol-ecule.

Thermal decomposition of CH(2)I(2) [sequential C-I bond fission processes, CH(2)I(2) + Ar → CH(2)I + I + Ar (1a) and CH(2)I + Ar → (3)CH(2) + I + Ar (1b)], and the reactions of (3)CH(2) + H(2) → CH(3) + H (2) and (1)CH(2) + H(2) → CH(3) + H (3) have been studied by using atomic resonance absorption spectrometry (ARAS) of I and H atoms behind reflected shock waves. Highly diluted CH(2)I(2) (0.1-...

In the title compound, C(20)H(21)NO(4), the two benzene rings are almost perpendicular to each other, making a dihedral angle of 86.1 (7)°. The hy-droxy-ethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane of the hy-droxy-ethanimine [C=N-OH] group being 0.011 (1) Å for the O atom. An intra-molecular C-H⋯O hydrogen bond occurs. The mol-ecules ...

The title compound, C7H7ClN2O, crystallizes with two independent mol-ecules in the asymmetric unit. The compound adopts an E configuration across the C=N double bond, as the -OH group and the benzene ring are on opposite sides of the double bond while the H atom of the hy-droxy group is directed away from the -NH2 group. In the crystal, mol-ecules are linked to one another through O-H⋯N and N-H...

Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However, obtaining the quantitative contribution of these MOs to the H-bond interaction is still problematic. In this work, we introduced the orbital-resolved electron densi...

DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...

Polyamide-66(PA66)/CaCO3 micro- and nano-composites were prepared using a polymer solution method at filler loading of 0, 1, 2 and 3 weight percent. Nano-size of CaCO3 was synthesized by micro-emulsion technique. The material was characterized by XRD, SEM, FTIR and UV-VIS techniques. XRD results of composites suggested that CaCO3 particles are found in the amorphous phase of the semi-crystallin...

Protein-bound water molecules play crucial roles in their structure and function, but their detection is an experimental challenge, particularly in aqueous solution at room temperature. By applying attenuated total reflection (ATR) Fourier-transform infrared (FTIR) spectroscopy to a light-driven Cl(-) pump pharaonis halorhodopsin (pHR), here we detected an O-H stretching vibration of protein-bo...

The direct functionalization of carbon-hydrogen (C-H) bonds has emerged as a versatile strategy for the synthesis and derivatization of organic molecules. Among the methods for C-H bond activation, catalytic processes that utilize a PdII/PdIV redox cycle are increasingly common. The C-H activation step in most of these catalytic cycles is thought to occur at a PdII centre. However, a number of ...