Potential energy surfaces for rearrangements of Berson trimethylenemethanes

Journal of Physical Chemistry A

Volumn 116, Issue 9, 2012, Pages 2309-2321

  Bozkaya, Uǧur ^a,b   Özkan, Ìlker ^b  

^a ATATÜRK UNIVERSITY   (Turkey)

^b MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ACTIVATION PARAMETER; BASIS SETS; BOND STRAIN; CCSD; CHEMICAL SYSTEMS; CLOSED SHELLS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COUPLED-CLUSTER SINGLES AND DOUBLES; DENSITY FUNCTIONAL THEORIES (DFT); FIVE-MEMBERED RINGS; METHYLENE GROUPS; MULTI REFERENCE; MULTI REFERENCE CONFIGURATION INTERACTIONS; PLANAR STRUCTURE; PLESSET PERTURBATION THEORY; PYRAMIDALIZATION; REACTION ENERGY; RING CLOSURES; RING OPENING; RING STRAINS; SECOND ORDERS; SINGLET-TRIPLET; SUBSTANTIAL REDUCTION; SYMMETRY STRUCTURES; THERMAL REARRANGEMENT; TRANSITION STRUCTURES;

ACTIVATION ENERGY; POTENTIAL ENERGY SURFACES;

QUANTUM CHEMISTRY;

EID: 84858053295     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp211518f     Document Type: Article

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