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Structure and Optical Properties

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Introduction to Structural Chemistry

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Abstract

The electric component of electromagnetic radiation creates (fluctuating) polarization in a substance, i.e. shifts of electrons, atoms and molecules. The refractive index, the dielectric constant, and polarizability or refraction of a substance are different, but related, measures of this interactions, which can provide important information on the structure and chemical bonding. They allow to estimate bond polarities in molecules and effective charges of atoms (Szigeti’s method). Changes of refraction reveal phase transitions with alteration of the coordination number, changes of bonding type (e.g. due to trans-effect), formation and breakup of hydrogen bonds, etc. Experimental values of atomic and ionic refractions of elements are reviewed, showing that refraction of a compound can be approximated by additive increments of atoms, functional groups, ions, or bonds. Anisotropy of bond refractions also gives important information about the symmetry of electron orbitals. Structural applications of optical methods include also using experimental force constants to determine the strength and multiplicity of chemical bonds, and deriving electronegativities of bonded atoms from these constants.

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Notes

  1. 1.

    It is often stated that n > 1 always, as nothing can travel faster than light. This is a misconception. The speed featuring in Eq. 11.1 is the phase velocity with which the crests of the waves move. This velocity carries neither energy nor information and therefore it can exceed c. Thus, X-rays traveling through matter are weakly scattered forward, with a − π/2 shift. This forward-scattered wave interferes with the incident beam to create a wave with v slightly exceeding c. Thus X-rays have n = 1 − d, where d ranges from 10− 4 to 10−6 for various materials [1].

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Authors and Affiliations

  1. Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, Academician Osipyan str. 8, 142432, Chernogolovka, Moscow Region, Russia

    Prof. Stepan S. Batsanov

  2. Chemistry Department, Durham University, Science Site, South Road, DH1 3LE, Durham, United Kingdom

    Andrei S. Batsanov Ph.D.

Authors
  1. Prof. Stepan S. Batsanov
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Correspondence to Stepan S. Batsanov .

Appendices

Appendix

11.1.1 Supplementary Tables

Table S11.1 Temperature coefficients of refractive indices
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Table S11.2 Refractive indices of elementary solids.(From [11.25] and the authors’ own unpublished measurements, except where specified)
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Table S11.3 Refractive indices of crystalline substances of the MX type (n¥ from [11.2])
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Table S11.4 Refractive indices (δ = D) of crystalline substances of the MX2 type
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Table S11.5 Refractive indices ( = D) of crystalline substances of the MX3 type
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Table S11.6 Refractive indices (λ = D) of crystalline substances of the M2X3 type
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Table S11.7 Refractive indices ( = D) of crystalline substances of the MXn type
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Table S11.8 Polarization of ions (Å3) according to Shannon
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Table S11.9 Effect of the aggregate state on molecular refractions (cm3/mol)
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Table S11.10 Refractometric constants of the polymorphic modifications of silica [11.25, 11.26]
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Table S11.11 Atomic refractions (cm3/mol) according to Vogela and Millerb
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Table S11.12 Empirical values of the crystalline ionic refractions (cm3/mol)
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Table S11.13 Relative change of refractions of atoms on ionization
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Table S11.14 Bond refractions (cm3/mol)
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Table S11.15 Anisotropy of bond refractions (cm3/mol):  = (R ║ /R ┴)1/3
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Table S11.16 Effective nuclear charges of atoms in AH molecules according to Pearson and Slater. (See Chap. 1, Table 1.7)
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Table S11.17 Force constants (mdyn/Å) and electronegativities of metals in molecular halides
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Table S11.18 Force constants (mdyn/Å) and electronegativities of metals in molecular oxides and chalcogenides
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Table S11.19 Elastic force constants (mdyn/Å) and electronegativities of metals in MX crystals
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Supplementary References

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Batsanov, S., Batsanov, A. (2012). Structure and Optical Properties. In: Introduction to Structural Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4771-5_11

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