Abstract
A computational study was conducted to determine the most stable configuration geometry, and to evaluate the stabilization energy in the interaction between different test aromatic compounds. Dimers of benzene, naphthalene, anthracene, and, one trimer comprised of two benzene molecules and one molecule of naphthalene, were the subjects of the study. Gaussian 09 quantum chemistry suite ab initio calculations were performed by using MP2 method and the basis set G-311G**. The exponent for the polarized d orbital of carbon α d(C) was given the value 0.8200. Such value was obtained from the benzene dimer optimization with very similar results as those reported from the CCSD(T) method. This methodology was implemented for evaluating the stabilization energy trend with increasing number of aromatic rings in the interacting molecules. Among all the cases studied the energy minimum was obtained for the one having the conformation of displaced parallel molecules. This result seems to indicate that it is also possibly to obtain such stable conformation in the case of more complex aromatic systems of the same sort as the one considered here.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 353-359 |
| Number of pages | 7 |
| Journal | Journal of Computational Methods in Sciences and Engineering |
| Volume | 12 |
| Issue number | 4-6 |
| DOIs | |
| State | Published - 2012 |
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Keywords
- aromatic
- benzene
- Interaction
- stabilization
ASJC Scopus subject areas
- Computer Science Applications
- Computational Mathematics
- Engineering(all)
Cite this
A computational analysis of non-covalent interactions between aromatic compounds. / Puerta, L.; Lozada, M.; Labrador Sánchez, H.; Franco, H. J.; Gonzalez, C.; Mujica, Vladimiro.
In: Journal of Computational Methods in Sciences and Engineering, Vol. 12, No. 4-6, 2012, p. 353-359.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A computational analysis of non-covalent interactions between aromatic compounds
AU - Puerta, L.
AU - Lozada, M.
AU - Labrador Sánchez, H.
AU - Franco, H. J.
AU - Gonzalez, C.
AU - Mujica, Vladimiro
PY - 2012
Y1 - 2012
N2 - A computational study was conducted to determine the most stable configuration geometry, and to evaluate the stabilization energy in the interaction between different test aromatic compounds. Dimers of benzene, naphthalene, anthracene, and, one trimer comprised of two benzene molecules and one molecule of naphthalene, were the subjects of the study. Gaussian 09 quantum chemistry suite ab initio calculations were performed by using MP2 method and the basis set G-311G**. The exponent for the polarized d orbital of carbon α d(C) was given the value 0.8200. Such value was obtained from the benzene dimer optimization with very similar results as those reported from the CCSD(T) method. This methodology was implemented for evaluating the stabilization energy trend with increasing number of aromatic rings in the interacting molecules. Among all the cases studied the energy minimum was obtained for the one having the conformation of displaced parallel molecules. This result seems to indicate that it is also possibly to obtain such stable conformation in the case of more complex aromatic systems of the same sort as the one considered here.
AB - A computational study was conducted to determine the most stable configuration geometry, and to evaluate the stabilization energy in the interaction between different test aromatic compounds. Dimers of benzene, naphthalene, anthracene, and, one trimer comprised of two benzene molecules and one molecule of naphthalene, were the subjects of the study. Gaussian 09 quantum chemistry suite ab initio calculations were performed by using MP2 method and the basis set G-311G**. The exponent for the polarized d orbital of carbon α d(C) was given the value 0.8200. Such value was obtained from the benzene dimer optimization with very similar results as those reported from the CCSD(T) method. This methodology was implemented for evaluating the stabilization energy trend with increasing number of aromatic rings in the interacting molecules. Among all the cases studied the energy minimum was obtained for the one having the conformation of displaced parallel molecules. This result seems to indicate that it is also possibly to obtain such stable conformation in the case of more complex aromatic systems of the same sort as the one considered here.
KW - aromatic
KW - benzene
KW - Interaction
KW - stabilization
UR - http://www.scopus.com/inward/record.url?scp=84872295682&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84872295682&partnerID=8YFLogxK
U2 - 10.3233/JCM-2012-0423
DO - 10.3233/JCM-2012-0423
M3 - Article
AN - SCOPUS:84872295682
VL - 12
SP - 353
EP - 359
JO - Journal of Computational Methods in Sciences and Engineering
JF - Journal of Computational Methods in Sciences and Engineering
SN - 1472-7978
IS - 4-6
ER -