The melting point alternation in the short-chain n-alkanes: Single-crystal X-ray analyses of propane at 30 K and of n-butane to n-nonane at 90 K

Angewandte Chemie - International Edition

Volumn 38, Issue 7, 1999, Pages 988-992

  Boese, Roland ^a   Weiss, Hans Christoph ^a   Bläser, Dieter ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

Alkanes; Melting point alternation; Packing effects; Solid state structures

Indexed keywords

ALKANE; BUTANE; PROPANE;

ARTICLE; CHEMICAL REACTION; CONFORMATION; CRYSTAL STRUCTURE; CRYSTALLIZATION; MELTING POINT; PHYSICAL CHEMISTRY; REACTION ANALYSIS; STRUCTURE ANALYSIS; X RAY ANALYSIS; X RAY DIFFRACTION;

EID: 0033119255     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0     Document Type: Article

References (20)

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19. -3 (CCDC-103192). Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publicationnos CCDC-103186-CCDC-103192. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CD2 1EZ, UK (fax: (+44) 1223-336-033; e-mail: deposit@ccdc.cam.uk).
20. 2 program (Version 3.5) was used for these calculations. The experimental coordinates serve as the starting points and the electrostatic potentials were assigned from the AM1-Hamiltonian in MOPAC6. The "Crystal Packer" module with a built in Dreiding II force field was used to minimize crystal structures and the lattice energies were obtained from the final minimized crystal structure.