Special Issue "Chemical Applications of Symmetry"
A special issue of Symmetry (ISSN 2073-8994).
Deadline for manuscript submissions: 30 September 2014
Prof. Dr. M. Lawrence Ellzey, Jr.
Department of Chemistry, The University of Texas at El Paso, 500 West University, El Paso, Texas 79968, USA
Phone: +1 915 747 7557
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets
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.
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 quarterly 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 500 CHF (Swiss Francs). English correction and/or formatting fees of 250 CHF (Swiss Francs) will be charged in certain cases for those articles accepted for publication that require extensive additional formatting and/or English corrections.
- group representations
- Racah algebra
- Lie groups/algebras
- Wigner-Eckart theorem
- symmetry-adapted sets
- partially ordered sets
- projection techniques
Article: 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; in revised form: 18 February 2014 / Accepted: 21 February 2014 / Published: 25 February 2014| PDF Full-text (231 KB) | HTML Full-text | XML Full-text
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
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.
Last update: 6 June 2014