Electronic and vibrational polarizabilities of the twenty naturally occurring amino acids.

摘要: Abstract The geometries, relative energies, gas-phase static and dynamic dipole polarizabilities of the two most stable neutral forms zwitterionic form twenty naturally occurring amino acids have been obtained by Density Functional conventional ab initio Hatree–Fock theories using correlation consistent basis sets. Mean electronic ( α e >s) are encompassed in 40–160 a.u. range little dependent on acid framework conformation structure. relation between > number electrons molecule makes to classify as one polarizable family compounds. Calculated values linearly relate molecular volume hardness well as, rather unexpectedly, with experimental water solution, where known be a form. Vibrational amount 15–45 a.u.. They come essentially from low-frequency angular deformation modes –OH –NH 2 groups.