Rationalizing the effect of halogenation on the molecular structure of simple cyclobutene derivatives by topological real-space analysis of their electron density

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12695-12707

  Presti, Leonardo Lo ^a   Ellern, Arkady ^b   Destro, Riccardo ^a   Soave, Raffaella ^c   Lunelli, Bruno ^d  

^a UNIVERSITY OF MILAN   (Italy)

^b IOWA STATE UNIVERSITY   (United States)

^c CNR   (Italy)

^d CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL NATURE; CHLORINE ATOM; CYCLOBUTENE; DELOCALIZATION INDEXES; DELOCALIZATIONS; EXPERIMENTAL DATA; FLUORINE ATOMS; GAS-PHASE ELECTRON DIFFRACTION; GAS-PHASE EQUILIBRIA; INTEGRATED SOURCES; KEY FACTORS; LOW TEMPERATURES; NONLOCAL; OPTIMIZED GEOMETRIES; PARTIAL CONJUGATION; QUANTUM THEORY OF ATOMS IN MOLECULES; QUANTUM-MECHANICAL EFFECTS; REAL-SPACE ANALYSIS; SINGLE CRYSTAL X-RAY DIFFRACTION; STERIC HINDRANCES; STRUCTURAL CHANGE; SUBSTITUTED CARBONS; TOPOLOGICAL DESCRIPTORS;

ATOMS; BOND LENGTH; CHEMICAL REACTIONS; CHLORINATION; CHLORINE; CHLOROFLUOROCARBONS; DIFFRACTION; FLUORINE; MICROWAVE SPECTROSCOPY; MOLECULAR STRUCTURE; PHASE EQUILIBRIA; QUANTUM CHEMISTRY; QUANTUM THEORY; TOPOLOGY; X RAY DIFFRACTION;

BUTENES;

CYCLOBUTANE DERIVATIVE; HALOGENATED HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SYNTHESIS;

CYCLOBUTANES; ELECTRONS; HYDROCARBONS, HALOGENATED; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 80855164500     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203615x     Document Type: Article

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