Mg@C72 MNDO/d evaluation of the isomeric composition

Journal of Molecular Graphics and Modelling

Volumn 19, Issue 2, 2001, Pages 252-255

  Slanina, Zdeněk ^a   Zhao, Xiang ^a   Grabuleda, Xavier ^b   Ozawa, Masaki ^a   Uhlík, Filip ^c   Ivanov, Petko ^d   Kobayashi, Kaoru ^e   Nagase, Shigeru ^f  

^a Labs Compl Chem Fullerene Sci   (Japan)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^c CHARLES UNIVERSITY   (Czech Republic)

^d INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

^e TOKYO METROPOLITAN UNIVERSITY   (Japan)

^f INSTITUTE OF CHEMISTRY   (Taiwan)

Author keywords

Entropic effects; Mg endohedral structures; MNDO d method; Relative heats of formation; Relative populations of fullerene isomers

Indexed keywords

ENTROPY; FULLERENES; ISOMERS; MAGNESIUM PRINTING PLATES; POTENTIAL ENERGY; THERMAL EFFECTS;

ISOMERIC COMPOSITION;

MOLECULAR GRAPHICS;

CARBON; FULLERENE DERIVATIVE; MAGNESIUM DERIVATIVE; MAGNESIUM;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ELECTRIC POTENTIAL; ENTHALPY; ENTROPY; EVALUATION; ISOMER; PARTITION COEFFICIENT; PRIORITY JOURNAL; TECHNIQUE; TEMPERATURE; CHEMISTRY; ISOMERISM; MATHEMATICAL COMPUTING;

CARBON; ISOMERISM; MAGNESIUM; MATHEMATICAL COMPUTING; MODELS, MOLECULAR;

EID: 0034743951     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00092-9     Document Type: Article

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