An MO study of organic sulfur compounds. Comparison with the corresponding oxygen compounds.

スポンサーリンク

概要

• 論文の詳細を見る

• The contribution of 3d orbitals of sulfur atom to the electronic structures of the sulfur compounds, H<SUB>2</SUB>CS, CH<SUB>3</SUB>SH, C<SUB>6</SUB>H<SUB>5</SUB>SH, and C<SUB>6</SUB>H<SUB>5</SUB>SCH<SUB>3</SUB> have been studied by means of <I>ab initio</I> MO method. The results have been compared with those of the corresponding oxygen compounds in order to clarify the peculiar properties of the sulfur compounds. The global molecular properties are scarcely affected by the 3d orbitals of sulfur atom since they are energetically highly located. However, the local characters such as charge distributions and LUMO are largely varied by the participation of 3d orbitals.

• 公益社団法人 日本化学会の論文

著者

• Matsushita Toshio

  Department Of Chemistry Graduate School 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

• Tsuno Yuuho

  Department of Chemistry, Faculty of Science, Kyushu University

• Misawa Nobuaki

  Department of Chemistry, Faculty of Science, Osaka City University

関連論文

• Resonance Raman Spectra of β-Diketiminatocopper(II) Complexes
• High-Power InGaN-Based Violet Laser Diodes with a Fundamental Transverse Mode
• Violet InGaN/GaN/AlGaN-Based Laser Diodes Operable at 50℃ with a Fundamental Transverse Mode
• InGaN/GaN/AlGaN-Based Laser Diodes Grown on GaN Substrates with a Fundamental Transverse Mode
• Violet InGaN/GaN/AlGaN-Based Laser Diodes with an Output Power of 420 mW
• High-Power, Long-Lifetime InGaN/GaN/AlGaN-Based Laser Diodes Grown on Pure GaN Substrates
• InGaN/GaN/AlGaN-Based Laser Diodes with Modulation-Doped Strained-Layer Superlattices
• InGaN Multi-Quantum-Well-Structure Laser Diodes with Cleaved Mirror Cavity Facets
• InGaN-Based Multi-Quantum-Well-Structure Laser Diodes
• High-Power and Long-Lifetime InGaN Multi-Quantum-Well Laser Diodes Grown on Low-Dislocation-Density GaN Substrates
• An Ab initio MO Study of the Fragmentation Mechanism of the Cycloglycylglycine Ion in Mass Spectrometry
• Dipole Moment and Conformation of C_nH_O(CH_2CH_2O)_mH Investigated by the Measurements of Permittivity and FT-IR Spectra in Heptane Solutions and by Ab Initio Calculations
• 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