月別: 2016年10月

[Published online Journal of Computer Chemistry, Japan Vol.15, 49-50, by J-STAGE]
<Title:> [Mg(DMF)₆]²⁺の構造に及ぼす結晶中の陰 イオンの効果
<Author(s):> 山　博史, 伊藤　美咲, 三橋　了爾, 御厨　正博
<Corresponding author E-Mill:> saki(at)sci.kj.yamagata-u.ac.jp
<Abstract:> In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)₆]²⁺ (DMF: N,N-dimethylformamide), was found to exist as a C₂ conformer, which was thought to be energetically unfavorable. In order to find the reason for this, structural analysis was conducted on the basis of semi-empirical PM6 method and density functional theory method. The C₂ conformer was not found to be stable in a vacuum; however, it was found to be stabilized when surrounded by four tetraphenyl borate anions like the crystal structure.
<Keywords:> マグネシウム錯体, DMF錯体, 結晶構造, 配座異性体, 密度汎関数法
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0035/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.15, 51-52, by J-STAGE]
<Title:> ペプトイド類のフラグメント分子軌道計算
<Author(s):> 川田　修太郎, 坂口　正貴, 米倉　伊吹, 奥脇　弘次, 望月　祐志, 福澤　薫
<Corresponding author E-Mill:> kawada(at)rikkyo.ac.jp
<Abstract:> Peptoids are a class of peptide mimetics whose side chains contain nitrogen atoms rather than α-carbon atoms. This structural feature restricts the intrinsic capacity to form hydrogen bond networks of α-helix, therefore peptoid oligomers are attracting attention due to the ability to design chemical properties such as self-assembling by selecting proper side chains. This paper shows some illustrative peptoid calculations, based on the fragment molecular orbital (FMO) method.
<Keywords:> Peptoid, Fragment Molecular Orbital Method, Nanobiotechnology, Self-assembling, Crystallization
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0032/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.15, 53-54, by J-STAGE]
<Title:> 軟X線分光法による炭酸水溶液の電子状態と構造
<Author(s):> 西田　尚大, 堀川　裕加, 徳島　高, 高橋　修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> We performed theoretically to reproduce site-selective X-ray emission spectroscopy (XES) spectra of carbonate in the liquid phase at the oxygen K-edge. Structure sampling as a cluster model was performed from a snapshot of the first principles molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. Theoretical XES spectra for CO₃^2- and HCO₃^– were well reproduced experimentally and that for H₂CO₃ was predicted.
<Keywords:> Soft X-ray absorption spectroscopy, soft X-ray emission spectroscopy, carbonate, DFT, meta-dynamics method
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0030/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.15, 55-56, by J-STAGE]
<Title:> 世代の起源 Heisenberg方程式からSchrodinger方程式へ
<Author(s):> 鳴海　英之
<Abstract:> We changed a mass formula obtained by the Heisenburg Method into one expressed in Schroedinger style and tried to clarify its physical meanings including of the origin of generations.
<Keywords:> KEY WORDS Heisenberg Equation, Schroedinger Equation, Kinetic and Potential Energy, Generations
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0028/_article/-char/ja/