Ab initio molecular orbital study of the insertion of H2 into poss compounds 2: The substituent effect and larger cages

Journal of Physical Chemistry A

Volumn 113, Issue 44, 2009, Pages 12311-12321

  Kudo, Takako ^a  

^a GUNMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; MOLECULAR ORBITAL STUDIES; SECOND ORDER PERTURBATION THEORY; SILSESQUIOXANES; SUBSTITUENT EFFECT;

ISOMERS; MOLECULAR ORBITALS;

PERTURBATION TECHNIQUES;

HYDROFLUORIC ACID; HYDROGEN; ORGANOSILICON DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

HYDROFLUORIC ACID; HYDROGEN; MOLECULAR STRUCTURE; ORGANOSILICON COMPOUNDS; QUANTUM THEORY;

EID: 73949114241     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp904488s     Document Type: Article

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40. 6, respectively.
41. 4d conformer has the longer structure in this direction compared to that of R5, which may be convenient for the continuous insertion of two hydrogen molecules (see Figure 5).
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