Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-para...Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.展开更多
A can0nical problem is investigated for high frequency electromagnetic radiation from amonopo1e on a conducting cylinder with c0ating-At first, the exact solution of this problem is given interms of Dyadic Green's...A can0nical problem is investigated for high frequency electromagnetic radiation from amonopo1e on a conducting cylinder with c0ating-At first, the exact solution of this problem is given interms of Dyadic Green's function method. Then, using Watson transformation and high frequency asymptotic approximate technique to the exact soluton, a UTD soultion is obtained. The radiation field excitedby a monopole is expressed in terms of the compound Fock' S functions (CFF), which reduce to the geomertrical optics result in the deep lit region and the creeping waves in the shadow region.展开更多
基金the China Post Doctoral Research Fund (No. 2003033486)
文摘Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.
文摘A can0nical problem is investigated for high frequency electromagnetic radiation from amonopo1e on a conducting cylinder with c0ating-At first, the exact solution of this problem is given interms of Dyadic Green's function method. Then, using Watson transformation and high frequency asymptotic approximate technique to the exact soluton, a UTD soultion is obtained. The radiation field excitedby a monopole is expressed in terms of the compound Fock' S functions (CFF), which reduce to the geomertrical optics result in the deep lit region and the creeping waves in the shadow region.
