Special Issue "Isotope Effects"
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: closed (28 February 2013)
Prof. Dr. Poul Erik Hansen
Department of Science, Systems and Models, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark
Interests: isotope effects; NMR structural studies of proteins, nucleic acids and biomolecules; H- and metal tautomerism; natural products
The journal Molecules has asked me to be guest editor on a Special Issue: “Isotope effects”. I have accepted as I find this a good opportunity to follow up on recent excellent books on the subject. It is important to keep the fire burning. No need to tell you how important isotope effects are but it is important to make the subject very visible. Hence this issue.
The volume will have some twenty contributions. The contributions can be either review papers or cover new research. Subjects can typically be kinetic isotope effects, reaction mechanisms, isotope effects in H-bond research, isotope effects as tool in structural studies, use of isotope effects in food research, theoretical calculations of isotope effects, use of isotope effects in environmental studies to mention some areas but papers dealing with all types of isotope effects in chemistry are invited.
Prof. Dr. Poul Erik Hansen
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. Molecules is an international peer-reviewed Open Access monthly journal published by MDPI.
Article: Probing Ionic Liquid Aqueous Solutions Using Temperature of Maximum Density Isotope Effects
Molecules 2013, 18(4), 3703-3711; doi:10.3390/molecules18043703
Received: 29 January 2013; in revised form: 6 March 2013 / Accepted: 15 March 2013 / Published: 25 March 2013| Download PDF Full-text (546 KB)
Molecules 2013, 18(4), 4467-4476; doi:10.3390/molecules18044467
Received: 26 February 2013; in revised form: 18 March 2013 / Accepted: 5 April 2013 / Published: 16 April 2013| Download PDF Full-text (562 KB)
Molecules 2013, 18(4), 4544-4560; doi:10.3390/molecules18044544
Received: 1 March 2013; in revised form: 9 April 2013 / Accepted: 15 April 2013 / Published: 17 April 2013| Download PDF Full-text (304 KB)
Article: 1H-MAS-NMR Chemical Shifts in Hydrogen-Bonded Complexes of Chlorophenols (Pentachlorophenol, 2,4,6-Trichlorophenol, 2,6-Dichlorophenol, 3,5-Dichlorophenol, and p-Chlorophenol) and Amine, and H/D Isotope Effects on 1H-MAS-NMR Spectra
Molecules 2013, 18(4), 4786-4802; doi:10.3390/molecules18044786
Received: 1 March 2013; in revised form: 12 April 2013 / Accepted: 18 April 2013 / Published: 22 April 2013| Download PDF Full-text (564 KB)
Article: Theoretical Analysis on the Kinetic Isotope Effects of Bimolecular Nucleophilic Substitution (SN2) Reactions and Their Temperature Dependence
Molecules 2013, 18(4), 4816-4843; doi:10.3390/molecules18044816
Received: 13 March 2013; in revised form: 3 April 2013 / Accepted: 18 April 2013 / Published: 23 April 2013| Download PDF Full-text (458 KB) |
Article: Zero-Point Corrections for Isotropic Coupling Constants for Cyclohexadienyl Radical, C6H7 and C6H6Mu: Beyond the Bond Length Change Approximation
Molecules 2013, 18(5), 4906-4916; doi:10.3390/molecules18054906
Received: 12 March 2013; in revised form: 25 March 2013 / Accepted: 16 April 2013 / Published: 25 April 2013| Download PDF Full-text (266 KB)
Molecules 2013, 18(5), 4986-5004; doi:10.3390/molecules18054986
Received: 22 February 2013; in revised form: 8 April 2013 / Accepted: 17 April 2013 / Published: 29 April 2013| Download PDF Full-text (281 KB) |
Article: Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
Molecules 2013, 18(5), 5209-5220; doi:10.3390/molecules18055209
Received: 19 March 2013; in revised form: 17 April 2013 / Accepted: 25 April 2013 / Published: 7 May 2013| Download PDF Full-text (373 KB) |
Molecules 2013, 18(5), 5543-5567; doi:10.3390/molecules18055543
Received: 11 April 2013; in revised form: 30 April 2013 / Accepted: 3 May 2013 / Published: 14 May 2013| Download PDF Full-text (904 KB)
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.
Type of Paper: Review
Title: Isotopic Effects in ESR Spectroscopy
Authors: Reinhard Stößer 1 and Werner Herrmann 2,*
1 Humboldt University of Berlin, Institute of Chemistry, Brook-Taylor-Str. 2, 12489 Berlin, Germany
2 Free University Berlin, Institute of Pharmacy, Kelchstr. 31, 12169 Berlin, Germany; E-Mail: email@example.com
Abstract: Generally isotope effects are related to differences in mass, nuclear volume, and angular quantum number, and magnetic moment of the nucleus. The chemical and biological properties, e.g. the particle exchange, are characterized by differences. The usage of isotopes in spectroscopy is well known and it has been useful to support unambiguity and expressiveness of the spectroscopic method. This effect is directly related to the basic task of spectroscopy to get information about particular systems. In particular mass spectrometry, IR, and NMR are well known in this context due to their usage of electric and magnetic properties, which clearly show the isotope effects. In particular ESR (Electron Spin Resonance) spectroscopy makes use of that because of the necessity of the existence of an electron spin different to zero, which interacts with stationary or time dependent electric and magnetic fields, with coherent electromagnetic radiation, with nuclear moments of electrons and nuclei of the neighbourhood, as well as all degrees of freedom of particular system. Thus, there are three fields of application of isotopes in ESR: (i) proof and application of quantum effects by means of ESR, (ii) isotopes for means of identification in case of complex ESR spectra, and (iii) kinetic and dynamic isotopic effects under participation of the spin of the electron. Concerning the topic ‘isotopes for means of identification in case of complex ESR spectra’ one can find a large number of papers, i.e. the respective methodology has been developed farthest, while publications in the other fields are relatively rare due to their higher theoretic standard. There is a lack of systematic presentations for all fields of application of isotopes in ESR spectroscopy in the literature, thus it should be very useful to present the respective ‘state of the art’. For that purpose the ESR specific properties of substances and the phenomenology of effects, e.g. fine structure patterns, will be described. The Spin-Hamiltonian operator, including the respective perturbation energies as the functions of spin operators, will be used for the systematization of possible or well-known effects. The couplings between magnetic and electric fields, Hi and Ei, the spin operators S and I, as well as electric quadrupole moments are considered stationary and time dependent, respectively, and the relation to changes due to isotope substitution will be established. This formalism will be applied to absorption and emission of energy by spin systems, such as a function of Fermi contact interaction, spin orbit coupling, spin coupling, exchange interaction, and spin phonon coupling. Finally, spin exchange and Jahn-Teller polarons and the influence on ESR results will be discussed. Selected and instructive examples according to the above mentioned items (ii) and (iii) will be used to explain the basic considerations from item (i).
Type of Paper: Review
Title: Isotope Effects in Hydrogen Bonded Systems
Authors: Lucjan Sobczyk, Aleksander Filarowski and Maria Rospenk
Affiliation: Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wrocław, Poland
Abstract: The hydrogen bonding A-H∙∙∙B can be treated as an acid – base interaction in the Brønsted formation. The main part of the present review is the theoretical analysis of the anharmonicity of A-H vibrations and the proton transfer A-H∙∙∙B ↔ A- ∙∙∙HB+ equilibrium and the shape of the potential for the proton motion. We will analyze the influence of the deuteration on various physical properties of hydrogen bonded systems such like intra-red spectra, nuclear magnetic resonance, nuclear quadrupol resonance, dipole moments and ferro (or antiferro) electric properties. Of particular importance seem to be the intra-red spectra and and related polarizability of hydrogen bonds. All physical characteristic are discussed taking into account the proton transfer degree defined by using the acid-base properties and tunneling of proton (deuterons) through the barrier.
Last update: 4 February 2013