Published September 2006 | Version v1
Journal article Metadata-only

Quantum-chemical study of the structure and catalytic activity of Ti and Zr bis(phenoxy)imine complexes

Creators

  • 1. Inst. Vysokomolekulyarnykh Soedinenij RAN, Sankt-Peterburg (Russian Federation)
  • 2. Sankt-Peterburgskij Filial Inst. Kataliza im. G.K. Boreskova SO RAN, Sankt-Peterburg (Russian Federation)

Description

Influence of the structure of complexes L2MCl2 (M=Ti, Zr; L=phenoxyimine) on energy effects of catalytically active forms formation in the course of α-olefins is studied using quantum-chemical methods of the Density Functional Theory. The results obtained explain the low stability of catalytic systems based on bis(phenoxyimine) complexes of zirconium and their increased tendency towards reactions of the chain break and catalyst irreversible deactivation

Abstract (Russian)

С использованием квантово-химических методов теории функционала плотности изучено влияние структуры комплексов L2MCl2 (M = Ti, Zr; L = феноксиимин) на энергетические эффекты реакций образования каталитически активных форм в процессе полимеризации α-олефинов. Полученные результаты объясняют низкую устойчивость каталитических систем на основе бис(феноксииминных) комплексов циркония их повышенной склонностью к реакциям обрыва цепи и к необратимой дезактивации катализатора

Additional details

Additional titles

Original title (Russian)
Квантово-химическое исследование структуры и каталитической активности бис(феноксииминных) комплексов титана и циркония

Publishing Information

Journal Title
Doklady Akademii Nauk - Rossijskaya Akademiya Nauk
Journal Volume
410
Journal Issue
2
Journal Page Range
p. 217-219
ISSN
0869-5652
CODEN
DAKNEQ

INIS

Country of Publication
Russian Federation
Country of Input or Organization
Russian Federation
INIS RN
39058688
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ALKOXIDES; AROMATICS; CATALYSIS; CHEMICAL COMPOSITION; CHEMICAL REACTION KINETICS; CHLORIDES; ENERGY; IMINES; MOLECULAR STRUCTURE; REACTION HEAT; ZIRCONIUM COMPLEXES
Descriptors DEC
CHLORINE COMPOUNDS; COMPLEXES; ENTHALPY; HALIDES; HALOGEN COMPOUNDS; KINETICS; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; PHYSICAL PROPERTIES; REACTION KINETICS; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT COMPLEXES

Optional Information

Notes
15 refs., 4 tabs.