Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?

Journal of Computational Chemistry

Volumn 34, Issue 7, 2013, Pages 558-565

  Smith, Shelley A ^a   Hand, Karen E ^b   Love, Melissa L ^b   Hill, Glake ^a   Magers, David H ^b  

^a JACKSON STATE UNIVERSITY   (United States)

^b MISSISSIPPI COLLEGE   (United States)

Author keywords

azetidine; conventional strain energy; homodesmotic; hyperhomodesmotic; phosphetane

Indexed keywords

AZETIDINES; BASIS SETS; CCSD; CORRELATION CONSISTENT BASIS SETS; DENSITY FUNCTIONAL THEORY STUDIES; ELECTRONIC ENERGIES; EQUILIBRIUM GEOMETRIES; FOURTH-ORDER PERTURBATION THEORY; FUNCTIONALS; HARMONIC VIBRATIONAL FREQUENCIES; HIGHER ORDER CORRELATION; HOMODESMOTIC; HYPERHOMODESMOTIC; ISODESMIC; MOLECULAR SYSTEMS; OPTIMIZED GEOMETRIES; PHOSPHETANE; RELIABLE RESULTS; SECOND ORDER PERTURBATION THEORY; SELF CONSISTENT FIELD THEORY; SINGLE POINT; ZERO-POINT VIBRATIONAL ENERGIES;

DENSITY FUNCTIONAL THEORY; MEAN FIELD THEORY; MOLECULAR ORBITALS; ORGANIC COMPOUNDS;

STRAIN ENERGY;

AZETIDINE; AZETIDINE DERIVATIVE; PHOSPHORUS DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

AZETIDINES; MOLECULAR STRUCTURE; PHOSPHORUS COMPOUNDS; QUANTUM THEORY;

EID: 84873741872     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23165     Document Type: Article

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