|Budget Amount *help
¥3,100,000 (Direct Cost : ¥3,100,000)
Fiscal Year 2003 : ¥700,000 (Direct Cost : ¥700,000)
Fiscal Year 2002 : ¥2,400,000 (Direct Cost : ¥2,400,000)
(1)Intramolecular Interactions of Polysulfides
Conformational characteristics of poly(ethylene sulfide) and poly(propylene sulfide) in the theta state have been investigated by NMR experiments and ab initio molecular orbital (MO) calculations for the monomeric model compounds and RIS analysis of configuration-dependent properties of the polymers, and compared with those off the corresponding polyethers. The high melting points of the polysulfides have been elucidated in terms of configuration entropy and intermolecular interactions.
(2)Conformational Analysis of Poly(ethylene imine) (PEI)
Conformational energies of PEI have been evaluated from MO calculations and NMR experiments for its monomeric model compound, N,N'-dimethylethylenediamine. The chain dimension of PEI was calculated as a function of the hydrogen-bond energy. The enthalpy of the intermolecular hydrogen bond formed in the double-stranded helix was also estimated from MO calculations.
(3)Conformational Analysis of Polysilanes
Conformational characteristics of poly(di-n-butylsilane), poly(di-n-hexylsilane), and poly(methyl-n-propylsilane) have been investigated by a rotational isomeric state scheme with molecular dynamics simulations. Characteristic ratios thus calculated were in fairly good agreement with those determined by light scattering. The phase transition, solubility, and UV absorption of the polysilanes were successfully correlated with the conformational characteristics.
(4)Conformational Analysis of Model Compounds of Polymer Liquid Crystals
Structure-property correlations of model compounds of oligomer to polymer liquid crystals have been investigated by thermal analysis, X-ray diffraction, deuterium NMR, etc. Conformational characteristics of 1-butanol incorporated, not only in a lyotropic liquid crystal of sodium octanoate, 1-butanol, and water but also in a nematic liquid crystal have been investigated by deuterium NMR.