Infrared absorption spectra and cation distributions in (Mn, Fe)3O4

Energy refinement of hen egg-white lysozyme.

Far infra-red spectra and metal—ligand force constants of acetylacetonates of transition metals

Lattice dynamics of forsterite

The infrared spectra of bis(glycino) complexes of Pt II, Pd II, Cu II, and Ni II have been measured from 4000 to 250 cm−1. For cis‐bis(glycino) Cu II monohydrate, the spectra have been obtained including its three deutero analogs. Normal coordinate analyses have been carried out on all these complexes using the 1:1 (metal/ligand) approximation. The results indicate that the metal—nitrogen stretching bands are located between 550 and 430 cm−1 and the metal—oxygen stretching bands are between 420 and 290 cm−1. The metal—nitrogen and metal—oxygen stretching force constants have the same value for each metal studied, and are 2.10, 2.00, 0.90, and 0.70 mdyn/A for Pt II, Pd II, Cu II, and Ni II, respectively.

Infrared Spectra and Normal Coordinate Analysis of Metal Glycino Complexes

The calculations ofnormal vibrations have two aspects. One is the use of calculated frequencies for the assignments of observed vibrational bands. In this case a deviation of several percent is permissible. Mizushima together with the author and co-workers have applied the Urey-Bradley force field to more than one hundred molecules and the assignments based on these calculations have been shown to be reliabJ.el, 2, The second aspect is to obtain accurate force constants. During the past few years the author and co-workers* have tried to obtain reliable and transferable force constants. This paper will review results so far obtained. Recently, Crawford, Overend, Scherer, Hisatsune et al. have madeextensive studies ~m the U rey-Bradley field. I t is a pleasure for the author to include these results in this review. For the potential function of molecules we started from the Urey-Bradley force field3 (UBFF) and tried to classify various molecules according to whether this type of force field is adequate or not.

T. Shimanouchi

Papers

Force constants of small molecules