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Special Issue "Chemical Applications of Symmetry"

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A special issue of Symmetry (ISSN 2073-8994).

Deadline for manuscript submissions: closed (30 September 2014)

Special Issue Editor

Guest Editor
Prof. Dr. M. Lawrence Ellzey, Jr.

Department of Chemistry, The University of Texas at El Paso, 500 West University, El Paso, Texas 79968, USA
Website | E-Mail
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets

Special Issue Information

Dear Colleagues,

Manuscripts are invited addressing novel applications of symmetry to chemistry including chemical reactions and molecular structures. Uses of symmetry in the determination of vibrational, electronic and magnetic properties of molecules are solicited. Suitable topics are groups and the theory of group representations as well as appropriate algebraic methods. Application of symmetry considerations to solid state systems as well as extensive calculations on large molecules are encouraged.

Prof. Dr. M. Lawrence Ellzey, Jr.
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Symmetry is an international peer-reviewed Open Access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 800 CHF (Swiss Francs).

Keywords

  • group representations
  • Racah algebra
  • Lie groups/algebras
  • semigroups
  • Wigner-Eckart theorem
  • symmetry-adapted sets
  • partially ordered sets
  • projection techniques

Published Papers (3 papers)

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Research

Jump to: Review

Open AccessArticle Lubricating and Waxy Esters. VI. Effect of Symmetry about Ester on Crystallization of Linear Monoester Isomers
Symmetry 2014, 6(3), 655-676; doi:10.3390/sym6030655
Received: 21 May 2014 / Revised: 22 July 2014 / Accepted: 31 July 2014 / Published: 7 August 2014
Cited by 3 | PDF Full-text (1119 KB) | HTML Full-text | XML Full-text
Abstract
The crystal structure development of jojoba-like esters incorporating either 1-decenoic acid and/or 1-decenol, namely octadec-9-enyl dec-9-enoate (JLE-281), and its isomer dec-9-enyl oleate (JLE-282) was investigated to reveal the effect of symmetry about the ester group on crystallization of aliphatic
[...] Read more.
The crystal structure development of jojoba-like esters incorporating either 1-decenoic acid and/or 1-decenol, namely octadec-9-enyl dec-9-enoate (JLE-281), and its isomer dec-9-enyl oleate (JLE-282) was investigated to reveal the effect of symmetry about the ester group on crystallization of aliphatic fatty monoesters. The phase transformation path was investigated with temperature-time resolved X-ray diffraction during stepped isothermal crystallization, and while cooling from the melt at a fixed rate. Startling differences in phase behavior were uncovered between the isomers. When stepped isothermals were used, selective extinctions occurred at a transition temperature for JLE-281 but not for JLE-282. The extinctions, which are due to dramatic changes in the electronic density of certain families of planes, indicate a phase transition attributed to a brusque rearrangement of the oxygen atoms in the crystal subcell. The phase transition did not occur when the JLEs were cooled continuously. The crucial role played by the position of the alkyl chain and its orientation relative to the easy rotation site of the C–O bond in the phase trajectories of the JLEs was particularly highlighted. Full article
(This article belongs to the Special Issue Chemical Applications of Symmetry)
Open AccessArticle Using Symmetries (Beyond Geometric Symmetries) in Chemical Computations: Computing Parameters of Multiple Binding Sites
Symmetry 2014, 6(1), 90-102; doi:10.3390/sym6010090
Received: 9 May 2013 / Revised: 18 February 2014 / Accepted: 21 February 2014 / Published: 25 February 2014
PDF Full-text (231 KB) | HTML Full-text | XML Full-text
Abstract
We show how transformation group ideas can be naturally used to generate efficient algorithms for scientific computations. The general approach is illustrated on the example of determining, from the experimental data, the dissociation constants related to multiple binding sites. We also explain how
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We show how transformation group ideas can be naturally used to generate efficient algorithms for scientific computations. The general approach is illustrated on the example of determining, from the experimental data, the dissociation constants related to multiple binding sites. We also explain how the general transformation group approach is related to the standard (backpropagation) neural networks; this relation justifies the potential universal applicability of the group-related approach. Full article
(This article belongs to the Special Issue Chemical Applications of Symmetry)

Review

Jump to: Research

Open AccessReview Symmetry Breaking in NMR Spectroscopy: The Elucidation of Hidden Molecular Rearrangement Processes
Symmetry 2014, 6(3), 622-654; doi:10.3390/sym6030622
Received: 4 July 2014 / Revised: 28 July 2014 / Accepted: 31 July 2014 / Published: 4 August 2014
PDF Full-text (20368 KB) | HTML Full-text | XML Full-text
Abstract
Variable-temperature NMR spectroscopy is probably the most convenient and sensitive technique to monitor changes in molecular structure in solution. Rearrangements that are rapid on the NMR time-scale exhibit simplified spectra, whereby non-equivalent nuclear environments yield time-averaged resonances. At lower temperatures, when the rate
[...] Read more.
Variable-temperature NMR spectroscopy is probably the most convenient and sensitive technique to monitor changes in molecular structure in solution. Rearrangements that are rapid on the NMR time-scale exhibit simplified spectra, whereby non-equivalent nuclear environments yield time-averaged resonances. At lower temperatures, when the rate of exchange is sufficiently reduced, these degeneracies are split and the underlying “static” molecular symmetry, as seen by X-ray crystallography, becomes apparent. Frequently, however, such rearrangement processes are hidden, even when they become slow on the NMR time-scale, because the molecular point group remains unchanged. Judicious symmetry breaking, such as by substitution of a molecular fragment by a similar, but not identical moiety, or by the incorporation of potentially diastereotopic (chemically non-equivalent) nuclei, allows the elucidation of the kinetics and energetics of such processes. Examples are chosen that include a wide range of rotations, migrations and other rearrangements in organic, inorganic and organometallic chemistry. Full article
(This article belongs to the Special Issue Chemical Applications of Symmetry)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Symmetry Breaking in NMR Spectroscopy; the Elucidation of Hidden Molecular Rearrangement Processes
Type:
Review
Author:
Michael J. McGlinchey
Abstract:
Variable-temperature NMR spectroscopy is probably the most convenient and sensitive technique to monitor changes in molecular structure in solution. Rearrangements that are rapid on the NMR time-scale exhibit simplified spectra whereby non-equivalent nuclear environments yield time-averaged resonances. At lower temperatures, when the rate of exchange is sufficiently reduced, these degeneracies are split and the underlying “static” molecular symmetry, as seen by X-ray crystallography, becomes apparent. Frequently, however, such rearrangement processes are hidden, even when they become slow on the NMR time-scale, since the molecular point group remains unchanged. Judicious symmetry breaking, such as by substitution of a molecular fragment by a similar, but not identical moiety, or by the incorporation of potentially diastereotopic (magnetically non-equivalent) nuclei, allows the elucidation of the kinetics and energetics of such processes. Examples are chosen that include a wide range of rotations, migrations and other rearrangements in organic and organometallic chemistry.

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