Strain Energies Due to Nonplanar Distortion of Fullerenes and Their Dependence on Structural Motifs

Autor:	Hui M. Cheng, Gao Q. Lu, Cheng H. Sun
Rok vydání:	2005
Předmět:	Fullerene Strain (chemistry) chemistry.chemical_element Molecular physics Surfaces Coatings and Films Strain energy chemistry Computational chemistry Distortion Molecular vibration Materials Chemistry Molecule Physical and Theoretical Chemistry Structural motif Carbon
Zdroj:	The Journal of Physical Chemistry B. 110:218-221
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp055294v
Popis:	Accurate strain energies due to nonplanar distortion of 114 isolated pentagon rule (IPR) fullerenes with 60-102 carbon atoms have been calculated based on B3LYP/6-31G(d) optimized structures. The calculated values of strain energy due to nonplanar distortion (E-np) are reproduced by three simple schemes based upon counts of 8, 16, and 30 distinct structural motifs composed of hexagons and pentagons. Using C-180 (I-h) and CN (I-h) (N is very large) as test molecules, the intrinsic limitations of the motif model based on six-membered rings (6-MRs) as the central unit have been discussed. On the basis of the relationship between the contributions of motifs to E-np and the number of five-membered rings (5-MRs) in motifs, we found that IPR fullerenes with dispersed 5-MRs present smaller nonplanar distortions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47f34306e48586a3dae7882a825aa0fa https://doi.org/10.1021/jp055294v Zobrazit plný text záznamu