Orientation of endohedral H2, CO,and LiH inside heptagon‐containing C58 and C58H18 |
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| Authors: | Lili Sun Yingfei Chang Shuwei Tang Rongshun Wang |
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| Institution: | Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China |
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| Abstract: | Three H2@C58Hx, six CO@C58Hx, and six LiH@C58Hx (x = 0 and 18) complexes were optimized using B3LYP/6‐31G* method. The results show that both C58 and C58H18 destabilize nonpolar H2 and weakly polar CO, and stabilize strongly polar LiH inside their cages. Three H2@C58Hx (x = 0 and 18) complexes are nearly equivalent in energy, and CO orients the longest direction of cage because of spatial repulsion between them in the most stable CO@C58Hx (x = 0 and 18) isomers. Orientation of LiH inside C58Hx (x = 0 and 18) cages is determined by dipole‐induced dipole attractive interaction between them, and this attraction is especially significant in LiH@C58H18 complexes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | heptagon‐containing C58 C58H18 endohedral complexes orientation |
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