Theoretical Study of Hypervalent Bonds in 1,6-Diaza-1,6-dihydro- and 1,6-Dihydro-1,6-dioxapentalene Systems with a Heteroatom X at 6a Position (X=14-16 Group Atoms)

被引：9

作者：

Atsumi, Teruo ^{[1
]}

Abe, Tomohiro ^{[1
]}

Akiba, Kin-ya ^{[2
]}

Nakai, Hiromi ^{[1
,2
]}

机构：

[1] Waseda Univ, Dept Chem & Biochem, Sch Adv Sci & Engn, Tokyo 1698555, Japan

[2] Waseda Univ, Res Inst Sci & Engn, Tokyo 1698555, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2010年 / 83卷 / 08期

关键词：

THIADIAZOLE RING-SYSTEM; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; TRANSFORMATION EQUILIBRIUM; PARTICIPATION; DENSITY; SWITCH; SULFURANE; ENERGY; EXCHANGE;

D O I：

10.1246/bcsj.20100027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the O-X and N-X hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.

引用

页码：892 / 899

页数：8

共 21 条

[1] CHEMISTRY OF HYPERVALENT SULFUR .9. BOND SWITCH WITH PARTICIPATION OF PI-BONDED SIV IN A THIADIAZOLE RING-SYSTEM [J].

AKIBA, K ;

KOBAYASHI, T ;

ARAI, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (19) :5857-5858

[2]

Akiba K-y., 1999, Chemistry of Hypervalent Compounds

[3] RING TRANSFORMATION EQUILIBRIUM (BOND SWITCH) IN THE 5-(2-AMINOVINYL)ISOTHIAZOLE SYSTEM VIA HYPERVALENT SULFURANE - SYNTHESIS, STRUCTURE DETERMINATION, AND KINETIC-STUDY [J].

AKIBA, KY ;

KASHIWAGI, K ;

OHYAMA, Y ;

YAMAMOTO, Y ;

OHKATA, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (09) :2721-2730

[4] Theoretical Study of Bond-Switching in 1,6-Dihydro-6a-thia-1,6-diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues [J].

Atsumi, Teruo ;

Abe, Tomohiro ;

Akiba, Kin-ya ;

Nakai, Hiromi .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2010, 83 (05) :520-529

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[8]

Frisch M. J., 2004, GAUSSIAN 03 REVISION

[9] CRYSTAL AND MOLECULAR STRUCTURE OF 1,6-DIMETHYL-3,4-TRIMETHYLENE-6A-THIA-AZOPHTHENE [J].

HORDVIK, A ;

JULSHAMN, K .

ACTA CHEMICA SCANDINAVICA, 1972, 26 (01) :343-&

[10] THE STRUCTURE OF 5-[(1-AMINOETHYLIDENE)AMINO]-3-CHLOROMETHYL-1,2,4-THIADIAZOLE [J].

IWASAKI, F ;

AKIBA, KY .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1981, 37 (JAN) :185-187

← 1 2 3 →