Theoretical studies of the mechanism for the synthesis of silsesquioxanes.: 2.: Cyclosiloxanes (D3 and D4)

被引：48

作者：

Kudo, T ^{[1
]}

Gordon, MS

机构：

[1] Gunma Univ, Fac Engn, Dept Fundamental Studies, Kiryu, Gumma 3768515, Japan

[2] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 17期

关键词：

D O I：

10.1021/jp993643d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Several possible mechanisms for the synthesis of small ring systems, (H(OH)SiO)(n), (n = 3 and 4), the three- (D3) and four- (D4) membered cyclosiloxanes, respectively, are investigated with ab initio molecular orbital methods including electron correlation effects. It is found that the substantial potential energy barriers that must be overcome for these species to form are reduced to nearly zero in the presence of a water molecule that represents the solvent.

引用

页码：4058 / 4063

页数：6

共 22 条

[1]

[Anonymous], GAUSSIAN 98

[2]

BARTLETT RJ, 1995, MODERN ELECT STRUCTU, V1, P1047, DOI DOI 10.1142/9789812832115_0005

[3] Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. I. Object of investigation, implemented approaches and construction of molecular models [J].

Davidova, IE ;

Gribov, LA ;

Maslov, IV ;

Dufaud, V ;

Niccolai, GP ;

Bayard, F ;

Basset, JM .

JOURNAL OF MOLECULAR STRUCTURE, 1998, 443 (1-3) :67-88

[4] Half-sandwich titanium complexes stabilized by a novel silsesquioxane ligand: Soluble model systems for silica-grafted olefin polymerization catalysts [J].

Duchateau, R ;

Abbenhuis, HCL ;

van Santen, RA ;

Thiele, SKH ;

van Tol, MFH .

ORGANOMETALLICS, 1998, 17 (24) :5222-5224

[5] Ethylene polymerization with dimeric zirconium and hafnium silsesquioxane complexes [J].

Duchateau, R ;

Abbenhuis, HCL ;

van Santen, RA ;

Meetsma, A ;

Thiele, SKH ;

van Tol, MFH .

ORGANOMETALLICS, 1998, 17 (26) :5663-5673

[6] Octafunctionalized polyhedral oligosilsesquioxanes as scaffolds: synthesis of peptidyl silsesquioxanes [J].

Feher, FJ ;

Wyndham, KD ;

Scialdone, MA ;

Hamuro, Y .

CHEMICAL COMMUNICATIONS, 1998, (14) :1469-1470

[7] Liquid crystals with restricted molecular topologies:: Supermolecules and supramolecular assemblies [J].

Goodby, JW ;

Mehl, GH ;

Saez, IM ;

Tuffin, RP ;

Mackenzie, G ;

Auzély-Velty, R ;

Benvegnu, T ;

Plusquellec, D .

CHEMICAL COMMUNICATIONS, 1998, (19) :2057-2070

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[9] MCM-41 heterogenised titanium silsesquioxane epoxidation catalysts: a spectroscopic investigation of the adsorption characteristics [J].

Krijnen, S ;

Mojet, BL ;

Abbenhuis, HCL ;

Van Hooff, JHC ;

Van Santen, RA .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (02) :361-365

[10]

Krijnen S, 1998, ANGEW CHEM INT EDIT, V37, P356, DOI 10.1002/(SICI)1521-3773(19980216)37:3<356::AID-ANIE356>3.0.CO

← 1 2 3 →