Art

J-GLOBAL ID：200902255994155865   Reference number：08A0746990

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

六配位超原子価炭素化合物の発見 密度汎関数研究

Author (5)： KIKUCHI Yasuaki (Dep. of Chemistry and Biochemistry, School of Advanced Sci. and Engineering, Waseda Univ., 3-4-1 Okubo, Shinjuku-ku ...) ,  ISHII Motoki (Dep. of Chemistry and Biochemistry, School of Advanced Sci. and Engineering, Waseda Univ., 3-4-1 Okubo, Shinjuku-ku ...) ,  AKIBA Kin-ya (Res. Inst. for Sci. and Engineering, Waseda Univ., JPN) ,  NAKAI Hiromi (Dep. of Chemistry and Biochemistry, School of Advanced Sci. and Engineering, Waseda Univ., 3-4-1 Okubo, Shinjuku-ku ...) ,  NAKAI Hiromi (Res. Inst. for Sci. and Engineering, Waseda Univ., JPN)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 460  Issue： 1-3  Page： 37-41  Publication year： Jul. 20, 2008 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： Kohn-Sham equation ,  *density functional method ,  coordinate bond ,  carbon compound ,  valence ,  phenyl group ,  binding energy ,  *C-O bond ,  electronic structure ,  HOMO ,  LUMO ,  computation model ,  *aromatic compound
Semi thesaurus term： 2,6-ビス(p-メチルフェニルオキシメチル)フェニル基 ,  hypervalence

JST classification (2)： Aromatic monocyclic compounds in general  (CF05010L) ,  Electronic structure of molecules  (BH05010Q)

Terms in the title (5)： 超原子価 ,  炭素化合物 ,  発見 ,  密度汎関数 ,  研究