Extending bond orbital-connection matrix method to the QSPR study of alkylbenzenes: Some thermochemical properties |
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| Authors: | Shuo Gao Chenzhong Cao |
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| Institution: | aSchool of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China;bSchool of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, PR China |
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| Abstract: | The properties of alkylbenzenes were estimated, using the contributions of the σ bonds, the conjugated π bond and the steric effect in alkylbenzene molecule. And a novel bond orbital-connection matrix, conjugated π bond orbital-connection matrix in aromatic molecules, was proposed. The eigenvalues of the conjugated π bond orbital-connection matrix can well express the contribution of the conjugated π bond to the properties of aromatic molecules. Using this eigenvalue together with the parameters proposed in our early works, the bond orbital-connection matrix method was extended successfully to the QSPR studies of alkylbenzenes and a general model was obtained to evaluate the thermochemical properties of alkylbenzenes, that is,p(alkylbenzene)=aNC–C+b∑X1CC+cNC–H+d∑X1CH+eSZ/E+k∑X1π, | where, p(alkylbenzene) denotes the thermochemical property (heat of atomization, enthalpy of formation and boiling points) of alkylbenzenes; X1CC and X1CH are the eigenvalues of the C–C and C–H σ bond orbital-connection matrices, respectively. X1π is the eigenvalue of the conjugated π bond orbital-connection matrix. NC–C and NC–H are the number of C–C and C–H σ bonds in the alkylbenzene, respectively, and a, b, c, d, e, and k are coefficients.
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| Keywords: | Enthalpy of formation Heat of atomization Alkylbenzene Monoalkene Bond orbital-connection matrix Steric effect of cis/trans configuration |
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