Molecular structure parameters and thermal stabilities of benzocarbazoles |
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| Authors: | Chuanping Chen Jianping Liu Xu Gu Sumin Zhou |
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| Institution: | (1) School of Life Science and Chemical Engineering, Huaiyin Institute of Technology, Huai’an, 223000, China;(2) School of Chemistry, Huazhong Normal University, Wuhan, 430000, China |
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| Abstract: | The distance between 4-H and adjacent H on the substitutional benzene ring in benzoc]carbazole was calculated in terms of molecular structure parameters.The result showed that the distance is shorter than the sum of van der Vaals'radii oftwo hydrogen atoms.This means that there is a steric hinderance between them.This effect will make the bond angle stretch and the bond length extend,or cause the molecule to distort,thus making benzoc]carbazoles become unstable in thermodynamics.On the contrary there is no such effect for benzoa]carbazoles.This conclusion has been confirmed by the result of calculation of the distance between the same two atoms with software GaussView.So the skeleton of benzoc]carbazoles in sediments may be breached or isomerized with increasing maturity.It is consistent with the decrease of the ratio of benzoc]carbazole to benzoa]carbazole in hydrocarbon migration,suggesting thatc]/a]not only changes with the distance of migration,but also may be influenced by maturity. |
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| Keywords: | benzocarbazole molecular structure steric hinderance thermal stability maturity |
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