期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1030, 期 -, 页码 81-86出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2014.01.001
关键词
Polycyclic aromatic hydrocarbons; Bond critical points; Polarizability; Density functional theory; Atoms-in-Molecules theory
资金
- Presidium of Russian Academy of Sciences (Foundations of Basic Research of Nanotechnologies and Nanomaterials)
Atoms-in-Molecules analysis of the kinked polycyclic aromatic hydrocarbons (phenanthrene, tetracene and pentacene isomers, etc.) indicates bond critical points between the hydrogen atoms of phenanthrene-like motifs in their molecules. Such a situation seems to be conflicting with the elementary chemical concepts and the corresponding experiments, so its adequacy to physical reality is under discussion. However, relations between the number of bond critical points and the molecular properties have not been currently studied. In the present density functional theory study, we have found correlations between the number of such critical points and the mean polarizability of polycyclic aromatic hydrocarbons. This can be regarded as a relation between the topography of electronic density and polarizability of the hydrocarbons under study that makes the results of Atoms-in-Molecules analysis closer to the measurable molecular properties. (C) 2014 Elsevier B.V. All rights reserved.
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