MO calculation of some aromatic radicals. Geometry and spin density of benzyl radical.

スポンサーリンク

概要

• 論文の詳細を見る

• The geometry of benzyl radical, nitrobenzene anion-, benzaldehyde anion-, aniline cation-, and phenol cationradicals is optimized by means of the energy gradient method in the framework of the CNDO/2 method, and used for the calculation of spin densities by the INDO-UHF method. The geometrical change from a neutral molecule to the ion radical can be understood by considering the shape of particular MO's. It was found that the molecular structure of benzyl radical is not a regular hexagon, the contraction of C<SUB>1</SUB>–C<SUB>7</SUB> bond being remarkable. The correct order of the spin densities on ortho(ρ<SUB>2</SUB>)- and para (ρ<SUB>4</SUB>)-positions is obtained by the full geometry optimization. The structure of the deformed ring of benzyl radical is discussed in terms of the orbital mixing rule.

• 公益社団法人 日本化学会の論文

著者

• NISHIMOTO Kichisuke

  Department of Chemistry, Faculty of Science, Osaka City University

• Osamura Yoshihiro

  Department Of Chemistry Faculty Of Science Rikkyo University

• Nishimoto Kichisuke

  Department of Chemistry Faculty of Science Osaka City University

• Amano Toshihiro

  Department of Chemistry, Faculty of Science, Osaka City University

• Kai Eiko

  Department of Chemistry, Faculty of Science, Osaka City University

• Osamura Yoshihiro

  Department of Chemistry, Faculty of Science, Osaka City University

関連論文

• An Ab initio MO Study of the Fragmentation Mechanism of the Cycloglycylglycine Ion in Mass Spectrometry
• Theoretical Study on Electron Impact Mass Spectrometry: III. ab initio MO Study on the Fragmentation of Propylamine
• Ab lnitio Molecular Orbital Study of the Benzene-Chlorine Complex
• Electronic Structures of Naphthalenediols. II. β, β′-Naphthalenediols
• Linear Conjugated Systems Bearing Aromatic Terminal Groups. XIV. On the Electronic Spectral Regularity of α,ω-Diarylpolyenes
• An MO study of organic sulfur compounds. Comparison with the corresponding oxygen compounds.
• The effect of .SIGMA.-.PI. interaction on the electronic structure of molecules in the excited states. II. Oscillator strength.
• MO calculation of some aromatic radicals. Geometry and spin density of benzyl radical.
• Solvent effect on the hydrogen bonds between guanine and cytosine and between hypoxanthine and cytosine.
• Polarized absorption spectra of indole and benzimidazole.
• Intramolecular hydrogen bond between hydroxyl group and .PI.-base in 2-hydroxybiphenyl.
• An MO study of the reaction mechanism of photoisomerization from isoxazole via azirine intermediate to oxazole.
• The effective .PI.-electron Hamiltonian for the excited state. The effect of .SIGMA.-.PI. interaction.

もっと見る 閉じる

スポンサーリンク