Theoretical versus empirical molecular descriptors in monosubstituted benzenes: A chemometric study (original) (raw)
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Educación Química, 2014
Computation and statistics have given a great contribution to chemical research and education because both sciences make possible to deal with many different types of information about atoms and molecules. This paper describes the use of computation and statistics to study 20 different groups in monosubstituted benzene. Firstly, compounds had their geometries optimized and molecular descriptors were computed. Then, two exploratory methods, principal component analysis and hierarchical cluster analysis, were employed to classify these groups according to their activating and deactivating effects on rate of electrophilic aromatic substitution reactions. The pedagogical objective is to show an interdisciplinary application in organic chemistry and motivate students and teachers to apply this strategy in the classroom.
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Química Nova, 2016
Molecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical reactivity of compounds. In this article we gave exact relations for first and second Zagreb index, hyper Zagreb index, multiplicative Zagreb indices as well as first and second Zagreb polynomials for some benzenoid systems.
Correlations between the benzene character of acenes or helicenes and simple molecular descriptors
Bioorganic & Medicinal Chemistry Letters, 2004
Aromatic stabilities of acenes and helicenes, which are responsible for their biological, environmental and cancerous behavior have been modeled using a newly introduced Sadhana (Sd) and A indices. The results are compared with those obtained from PI (Padmakar-Ivan) index. The regression analysis has shown that excellent results are obtained by considering acenes and helicenes as separate classes of isomeric benzenoid hydrocarbons and that A index is better index than both PI and Sd indices. #
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