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Cited by 443

The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.

HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I

Ruiz-Morales, Yosadara·2002·The Journal of Physical Chemistry A
DOI 10.1021/jp021152e
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Abstract

Theoretical calculations are presented for the effect on the HOMO−LUMO gap due to the successive addition of aromatic rings and their different distributions, isomers, for polycyclic aromatic hydrocarbons (PAHs). The study is based on ZINDO/S calculations. PAHs with 1−14 fused aromatic rings (FAR) are considered. The results of these calculations are addressed to a currently existing controversy regarding the number of FAR in asphaltene structures. Asphaltenes are considered as polycyclic aromatic compounds similar to PAHs but containing heteroatoms and alkyl side chains. The theoretical results are compared with fluorescence emission (FE) experimental data. It is found that the asphaltene experimental FE range does not necessarily correspond to different chromophores with different number of FAR but may be different isomers with the same number of FAR. Also, the effect of the presence of alkyl chains and heteroatoms in the asphaltene structures on the HOMO−LUMO gap is almost negligible. We conclude that the FAR region in asphaltenes has PAH chromophores with 5−10 fused rings. The 100% compactness (circular) PAH structures, beyond 10 fused rings, and the 0% compactness (linear or zigzag) PAH structures are not possible for asphaltenes. Relationships between the HOMO−LUMO gap and structural parameters for PAH chromophores in asphaltenes were found. The effect of the number of FAR and Clar sextets, the compactness, and longest dimension on the HOMO−LUMO gap of PAHs is evaluated.

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Metadata

Authors
Ruiz-Morales, Y.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2002-10-29
Volume
106
Issue
46
Pages
11283-11308
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp021152e
OpenAlex
W2064954921
Cited by
443
References
36
FWCI
7.89
Type
journal article
Language
en
Open access
closed

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