DFT functional benchmarking on the energy splitting of chromium spin states and mechanistic study of acetylene cyclotrimerization over the phillips Cr(II)/silica catalyst

Journal of Physical Chemistry A

Volumn 116, Issue 28, 2012, Pages 7538-7549

  Liu, Zhen ^a   Cheng, Ruihua ^a   He, Xuelian ^a   Wu, Xiaojun ^a   Liu, Boping ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

[4 + 2] CYCLOADDITION; ACCURATE PREDICTION; ACTIVATION BARRIERS; AROMATICITIES; BENZENE RING; CATALYTIC CYCLES; CHROMIUM COMPLEXES; CLUSTER MODELS; COORDINATED COMPLEXES; CROSSING POINT; CYCLOTRIMERIZATION; DENSITY FUNCTIONAL THEORIES (DFT); ENERGY SPLITTINGS; FACILE REACTION; FUNCTIONAL BENCHMARKING; HARTREE-FOCK EXCHANGES; HIGH SPIN STATE; MECHANISTIC STUDIES; ONE-STEP REACTIONS; OXIDATIVE COUPLINGS; PHILLIPS; REACTION MECHANISM; REACTION PATHWAYS; REACTION PROFILE; SPIN STATE; SPIN-CROSSOVER PHENOMENA; TRANSITION STATE; TRIPLET SURFACES; TWO-STATE; TWO-STATE REACTIVITY; TWO-STEP REACTIONS;

ACETYLENE; BENCHMARKING; BENZENE; CHROMIUM; CHROMIUM COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ENERGY GAP; HYDROGEN BONDS; LIGHTING; QUANTUM CHEMISTRY; SOLIDS; SPIN DYNAMICS; SURFACE REACTIONS;

COORDINATION REACTIONS;

ACETYLENE; BENZENE; CHROMIUM; SILICON DIOXIDE;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; CYCLIZATION; QUANTUM THEORY; SYNTHESIS; THERMODYNAMICS;

ACETYLENE; BENZENE; CATALYSIS; CHROMIUM; CYCLIZATION; MOLECULAR STRUCTURE; QUANTUM THEORY; SILICON DIOXIDE; THERMODYNAMICS;

EID: 84863910717     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302529q     Document Type: Article

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