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2020 | OriginalPaper | Chapter

Role of Atomic and Molecular Non-observable Properties in the Understanding and Description of Real Observables of the Chemical Systems. A Review

Author : Ivan Juranić

Published in: Computational Bioengineering and Bioinformatics

Publisher: Springer International Publishing

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Abstract

Chemical species can be characterized by various observable features: mass, enthalpy of formation, charge (ions), dipole moment, magnetic susceptibility, electrical susceptibility, electromagnetic spectra, refraction index, polarizability, electron density distribution etc. But, on the other hand, the understanding of chemical an physical behavior is usually based on specific non-observable features - for example: electronegativity, partial atomic charges, nucleophilicity, atomic and molecular orbitals, aromaticity, hyperconjugation, … All non-observable features generally have no physical unit, and are not amenable to experimental measurements. For that reason the values ascribed to them are strongly dependent on the definition(s). For example, we know (and use) various electronegativity scales: Pauling’s, Mulliken’s, Alfred-Rochov’s [1, 2], Sanderson’s, Allen’s, and other. They are based on different theoretical assumptions, and produce (on many instances, significantly) different numerical values. On the other hand, all scales follow similar general trend, indicating that the values reflect some intrinsic chemical property.

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Title: Role of Atomic and Molecular Non-observable Properties in the Understanding and Description of Real Observables of the Chemical Systems. A Review
Author: Ivan Juranić
Publisher: Springer International Publishing
Book: Computational Bioengineering and Bioinformatics
Print ISBN: 978-3-030-43657-5

Electronic ISBN: 978-3-030-43658-2

Copyright Year: 2020
DOI: https://doi.org/10.1007/978-3-030-43658-2_1

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