Effect of methoxy substituents on the structural and electronic properties of fluorinated cyclobutenes: A study of hexafluorocyclobutene and its vinyl methoxy derivatives by XRD and periodic DFT calculations

Journal of Physical Chemistry A

Volumn 113, Issue 13, 2009, Pages 3186-3196

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

^a UNIVERSITY OF MILAN   (Italy)

^b IOWA STATE UNIVERSITY   (United States)

^c CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ELECTROSTATICS; FLUORINE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SULFUR COMPOUNDS;

COHESIVE ENERGIES; CRYSTAL PACKINGS; CYCLOBUTENE; DFT CALCULATIONS; DFT-B3LYP; DISPERSION ENERGIES; ELECTRON DENSITIES; ELECTROSTATIC CONTRIBUTIONS; ELECTROSTATIC PROPERTIES; ENERGY DECOMPOSITIONS; FLUORINE ATOMS; GAS-PHASE; GEOMETRY OPTIMIZATIONS; LATTICE ENERGIES; LATTICE STABILITIES; LOW TEMPERATURES; METHOXY; MOLECULAR DIPOLE MOMENTS; MULTIPOLES; PARENT COMPOUNDS; PERIODIC DFT CALCULATIONS; QUANTUM THEORY OF ATOMS IN MOLECULES; SEMI-EMPIRICAL; SINGLE-CRYSTAL X-RAY DIFFRACTIONS; SPACE GROUPS; TOPOLOGICAL ANALYSIS; XRD;

ATOMS;

EID: 63849258589     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8084809     Document Type: Article

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