Computations on three isomers of La@C 74 | Zendy

Slanina Zdeněk | Zendy; Uhlík Filip | Zendy; Lee ShyiLong | Zendy; Adamowicz Ludwik | Zendy; Nagase Shigeru | Zendy

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Computations on three isomers of La@C 74

Author(s) -

Slanina Zdeněk,

Uhlík Filip,

Lee ShyiLong,

Adamowicz Ludwik,

Nagase Shigeru

Publication year - 2008

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21648

Subject(s) - pentagon , density functional theory , quantum chemical , computation , computational chemistry , chemistry , quantum , thermodynamics , physics , quantum mechanics , molecule , mathematics , geometry , organic chemistry , algorithm

Density‐functional theory calculations are presented for La@C 74 , where C 74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon‐pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR‐based endohedral prevails at relevant temperatures in agreement with the observation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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