Abstract
Graphs of atomic orbitals (GAOs) have been used to represent molecular structures of alkanes. The GAO is attempted at taking into account the structures of atoms for QSPR analyses. As a method of modeling of alkanes' properties (molar heat capacity at 300 K, normal boiling points, density at 25 °C, refractive index at 25 °C, standard Gibbs energy of formation in the gas phase at 300 K, and vaporization enthalpy at 300 K), optimization of correlation weights of local graph invariants (OCWLGI) has been used. These optimization procedures based on the labeled hydrogen-filled graph (LHFGs) and the GAOs have been carried out. It has been shown that OCWLGI based on the GAOs gives models of alkanes properties under consideration which are better than these based on the LHFGs.
| Original language | English |
|---|---|
| Pages (from-to) | 1-10 |
| Number of pages | 10 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 637 |
| DOIs | |
| Publication status | Published - Oct 3 2003 |
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Keywords
- Alkanes
- Correlation weighting of local graph invariants
- Graph of atomic orbitals
- Morgan extended connectivity
- QSPR
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
Cite this
QSPR modeling of alkanes properties based on graph of atomic orbitals. / Toropov, Andrey A.; Toropova, Alla P.
In: Journal of Molecular Structure: THEOCHEM, Vol. 637, 03.10.2003, p. 1-10.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - QSPR modeling of alkanes properties based on graph of atomic orbitals
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
PY - 2003/10/3
Y1 - 2003/10/3
N2 - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures of alkanes. The GAO is attempted at taking into account the structures of atoms for QSPR analyses. As a method of modeling of alkanes' properties (molar heat capacity at 300 K, normal boiling points, density at 25 °C, refractive index at 25 °C, standard Gibbs energy of formation in the gas phase at 300 K, and vaporization enthalpy at 300 K), optimization of correlation weights of local graph invariants (OCWLGI) has been used. These optimization procedures based on the labeled hydrogen-filled graph (LHFGs) and the GAOs have been carried out. It has been shown that OCWLGI based on the GAOs gives models of alkanes properties under consideration which are better than these based on the LHFGs.
AB - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures of alkanes. The GAO is attempted at taking into account the structures of atoms for QSPR analyses. As a method of modeling of alkanes' properties (molar heat capacity at 300 K, normal boiling points, density at 25 °C, refractive index at 25 °C, standard Gibbs energy of formation in the gas phase at 300 K, and vaporization enthalpy at 300 K), optimization of correlation weights of local graph invariants (OCWLGI) has been used. These optimization procedures based on the labeled hydrogen-filled graph (LHFGs) and the GAOs have been carried out. It has been shown that OCWLGI based on the GAOs gives models of alkanes properties under consideration which are better than these based on the LHFGs.
KW - Alkanes
KW - Correlation weighting of local graph invariants
KW - Graph of atomic orbitals
KW - Morgan extended connectivity
KW - QSPR
UR - http://www.scopus.com/inward/record.url?scp=0141532937&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0141532937&partnerID=8YFLogxK
U2 - 10.1016/S0166-1280(02)00492-X
DO - 10.1016/S0166-1280(02)00492-X
M3 - Article
AN - SCOPUS:0141532937
VL - 637
SP - 1
EP - 10
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
SN - 0166-1280
ER -