First principle lattice energy calculations for enantiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals?

Journal of Fluorine Chemistry

Volumn 131, Issue 4, 2010, Pages 461-466

  Tsuzuki, Seiji ^a   Orita, Hideo ^a   Ueki, Hisanori ^b   Soloshonok, Vadim A ^c,d  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c UNIVERSITY OF OKLAHOMA   (United States)

^d INSTITUTE OF BIOORGANIC CHEMISTRY AND PETROCHEMISTRY   (Ukraine)

Author keywords

Dispersion energy; Enantiopure and racemic crystals; First principle calculations; Lattice energy calculations; MP2 calculations

Indexed keywords

EID: 77949487364     PISSN: 00221139     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jfluchem.2009.12.018     Document Type: Article

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46. The interactions of molecule 1 with the molecules 2-12 in the enantiopure and racemic crystals are considered when the range of neighbors (the shortest atom-atom distance) is 3.0 Å. The interactions with 2-13 in the two crystals are considered when the range is 3.5 Å. The interactions with 2-15 in the enantiopure crystal and those with 2-14 in the racemic crystal are considered when the range is 4.0 Å. The interactions with 2-18 in the enantiopure crystal and those with 2-19 in the racemic crystal are considered when the range is 5.0 Å.