### Abstract

This paper reports on the results of the use of atomic orbital graphs constructed from complete molecular graphs according to the rules specified in the paper for QSPR modeling of normal boiling points for 276 haloalkanes C1-C4. The vertices of the graphs are represented by atomic orbitals (1s^{1}, 2s^{2}, 2p^{1}, 2p^{2}, 3s^{2}, 3p^{1}, 3p^{2}). A one-parameter correlation equation with n= 138, r= 0.9946, s= 6.7°C, F = 12,464 (teaching sample) and n= 138, r= 0.9922, s- 9.2°C, F= 8638 (control sample) is derived by weighting the local invariants of the graphs (as local invariants we used the degrees of vertices, extended first-order connectivity, or the above types of atomic orbital) maximizing the coefficient of correlation between the descriptors and the normal boiling points of the given haloalkanes on the teaching sample.

Original language | English |
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Pages (from-to) | 950-958 |

Number of pages | 9 |

Journal | Journal of Structural Chemistry |

Volume | 40 |

Issue number | 6 |

Publication status | Published - Nov 1999 |

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### ASJC Scopus subject areas

- Inorganic Chemistry
- Physical and Theoretical Chemistry

### Cite this

*Journal of Structural Chemistry*,

*40*(6), 950-958.

**Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes.** / Toropov, A. A.; Toropova, A. P.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh.

Research output: Contribution to journal › Article

*Journal of Structural Chemistry*, vol. 40, no. 6, pp. 950-958.

}

TY - JOUR

T1 - Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

AU - Toropov, A. A.

AU - Toropova, A. P.

AU - Voropaeva, N. L.

AU - Ruban, I. N.

AU - Rashidova, S. Sh

PY - 1999/11

Y1 - 1999/11

N2 - This paper reports on the results of the use of atomic orbital graphs constructed from complete molecular graphs according to the rules specified in the paper for QSPR modeling of normal boiling points for 276 haloalkanes C1-C4. The vertices of the graphs are represented by atomic orbitals (1s1, 2s2, 2p1, 2p2, 3s2, 3p1, 3p2). A one-parameter correlation equation with n= 138, r= 0.9946, s= 6.7°C, F = 12,464 (teaching sample) and n= 138, r= 0.9922, s- 9.2°C, F= 8638 (control sample) is derived by weighting the local invariants of the graphs (as local invariants we used the degrees of vertices, extended first-order connectivity, or the above types of atomic orbital) maximizing the coefficient of correlation between the descriptors and the normal boiling points of the given haloalkanes on the teaching sample.

AB - This paper reports on the results of the use of atomic orbital graphs constructed from complete molecular graphs according to the rules specified in the paper for QSPR modeling of normal boiling points for 276 haloalkanes C1-C4. The vertices of the graphs are represented by atomic orbitals (1s1, 2s2, 2p1, 2p2, 3s2, 3p1, 3p2). A one-parameter correlation equation with n= 138, r= 0.9946, s= 6.7°C, F = 12,464 (teaching sample) and n= 138, r= 0.9922, s- 9.2°C, F= 8638 (control sample) is derived by weighting the local invariants of the graphs (as local invariants we used the degrees of vertices, extended first-order connectivity, or the above types of atomic orbital) maximizing the coefficient of correlation between the descriptors and the normal boiling points of the given haloalkanes on the teaching sample.

UR - http://www.scopus.com/inward/record.url?scp=0345911676&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0345911676&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0345911676

VL - 40

SP - 950

EP - 958

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 6

ER -