A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanes

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2349-2357

  Xu, Hanying ^a   Saebo, Svein ^b   Pittman, Charles U ^b  

^a KINGSBOROUGH COMMUNITY COLLEGE   (United States)

^b MISSISSIPPI STATE UNIVERSITY   (United States)

Author keywords

coupled cluster; isodesmic equations; propellanes; relative strains

Indexed keywords

BASIS SETS; CAGE-LIKE STRUCTURES; COUPLED CLUSTERS; COUPLED-CLUSTER APPROACH; COUPLED-CLUSTER SINGLES AND DOUBLES; GEOMETRICAL FEATURES; ISODESMIC; NEUTRAL BORON; PROPELLANES; REPULSIVE INTERACTIONS; THEORETICAL CALCULATIONS; VIBRATIONAL ANALYSIS;

BORON; MOLECULES; NUMERICAL METHODS; SULFUR; SULFUR DIOXIDE;

STRAIN;

EID: 84868368492     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.680517     Document Type: Article

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