91AV

Communications

Preliminary accounts of original and significant work of such importance that rapid publication is justified may be published in Communication form. Material intended for Catalysis Science & Technology Communications should be of specific specialist interest to researchers in the field of catalysis. Full papers based upon Communications will be acceptable provided that they represent a substantial amplification and extension of the original material.

Communications are recommended to be a maximum of four printed pages in length, although there is no fixed page limit.

At the time of submission authors should supply a short statement justifying why the work merits urgent publication as a Communication. Referees will be asked to judge the work on these grounds. The following criteria should be addressed:

• The significance and novelty (the key advances made in the article)
• The interest to the catalysis community
• Details of why rapid publication is warranted

Full papers

Full papers contain original scientific work that has not been published previously. However, work that has appeared in print in a short form such as a Catalysis Science & Technology Communication or Chemical Communication is normally acceptable. There is no restriction on the length of a Full paper.

Authors are strongly encouraged to use the 91AV's author template, available from our Author templates & services page, when preparing their Full paper for submission. Authors are asked to include a brief discussion in the introduction that sets the context for the novel work and gives their motivation for carrying out the study.

Perspectives

Catalysis Science & Technology Perspectives are normally invited by the Editorial Board and Editorial Office, although suggestions from readers for topics and authors of Perspectives are most welcome. Interested Perspectives authors should contact the Editorial Office at catalysis-rsc@rsc.org.

Perspectives are short readable articles covering current areas of interest. They may take the form of personal accounts of research or a critical analysis of activity in a specialist area. By their nature they will not be comprehensive reviews of a field of chemistry. Perspectives should not contain any unpublished research.

Since the readership of Catalysis Science & Technology is wide-ranging, the article should be easily comprehensible to a non-specialist in the field, whilst at the same time providing an authoritative discussion of the area concerned. A Perspective will typically be 10 printed pages in length (ca. 18-24 pages of typescript), although there is no fixed page limit.

Reviews

Catalysis Science & Technology Reviews are normally invited by the Editorial Board and Editorial Office, although suggestions from readers for topics and authors of Perspectives are most welcome. Interested Review authors should contact the Editorial Office at catalysis-rsc@rsc.org.

Reviews in Catalysis Science & Technology are detailed, balanced and authoritative current accounts of selected work in the field, which add to the existing literature. Reviews should be easily comprehensible to a non-specialist in the field.

Comments

Comments and Replies are a medium for the discussion and exchange of scientific opinions between authors and readers concerning material published in Catalysis Science & Technology.

For publication, a Comment should present an alternative analysis of and/or new insight into the previously published material. Any Reply should further the discussion presented in the original article and the Comment. Comments and Replies that contain any form of personal attack are not suitable for publication. 

Comments that are acceptable for publication will be forwarded to the authors of the work being discussed, and these authors will be given the opportunity to submit a Reply. The Comment and Reply will both be subject to rigorous peer review in consultation with the journal’s Editorial Board where appropriate. The Comment and Reply will be published together.

Characterisation of new compounds

It is the responsibility of authors to provide fully convincing evidence for the homogeneity, purity and identity of all compounds they claim as new. This evidence is required to establish that the properties and constants reported are those of the compound with the new structure claimed.

Referees will assess, as a whole, the evidence presented in support of the claims made by the authors. The requirements for characterisation criteria are detailed below.

Organic compounds

Authors are required to provide unequivocal support for the purity and assigned structure of all compounds using a combination of the following characterisation techniques.

• Elemental analysis (within ±0.4% of the calculated value) is required to confirm 95% sample purity and corroborate isomeric purity.
• Authors are requested to provide copies of ¹H,¹³C NMR spectra and/or GC/HPLC traces; however, if satisfactory elemental analysis cannot be obtained copies of these spectra and/or traces must be provided.
• High-resolution mass spectra are acceptable as proof of the molecular weight providing the purity of the sample has been accurately determined using one of these techniques.
• For libraries of compounds, HPLC traces should be submitted as proof of purity.
• The determination of enantiomeric excess of nonracemic, chiral substances should be supported with either GC/HPLC traces with retention times for both enantiomers and separation conditions (that is, chiral support, solvent and flow rate) or for Mosher Ester/Chiral Shift Reagent analysis, copies of the spectra.
• Important physical properties, for example, boiling or melting point, specific rotation, refractive index, including conditions and a comparison to the literature for known compounds, should be provided. For crystalline compounds, the method used for recrystallisation should also be documented (that is, solvent etc.).
• Mass spectra and a complete numerical listing of ¹H,¹³C NMR peaks in support of the assigned structure, including relevant 2D NMR and related experiments (that is, NOE, etc.) is required. Authors are requested to provide copies of these spectra.
• Infra red spectra that support functional group modifications, including other diagnostic assignments, should be included.

Polymers

For all soluble polymers, an estimation of molecular weight must be provided by a suitable method - for example, size exclusion chromatography, including details of columns, eluents and calibration standards, intrinsic viscosity, MALDI TOF, etc.

In addition, full NMR characterisation (¹H,¹³C) as for organic compound characterisation should be included. Small molecules on the route to the polymers should be characterised as above and NMR data should be tabulated.

Inorganic and organometallic compounds

A new chemical substance (molecule or extended solid) should have a homogeneous composition and structure. Where the compound is molecular, authors must provide data to unequivocally establish its homogeneity, purity and identification. In general, this should include elemental analyses that agree to within ±0.4% of the calculated values.

In cases where elemental analyses cannot be obtained (for example, for thermally unstable compounds), justification for the omission of this data should be provided. Note that an X-ray crystal structure is not sufficient for the characterisation of a new material, since the crystal used in this analysis does not necessarily represent the bulk sample.

In rare cases, it may be possible to substitute elemental analyses with high-resolution mass spectrometric molecular weights. This is appropriate, for example, with trivial derivatives of thoroughly characterised substances or routine synthetic intermediates.

In all cases, relevant spectroscopic data (NMR, IR, UV-vis, etc.) should be provided in tabulated form or as reproduced spectra. These may be relegated to the electronic supplementary information (ESI) to conserve journal space. However, it should be noted that, in general, mass spectrometric and spectroscopic data do not constitute proof of purity, and, in the absence of elemental analyses, additional evidence of purity should be provided (melting points, PXRD data, etc.).

Where the compound is an extended solid, it is important to unequivocally establish the chemical structure and bulk composition. Single crystal diffraction does not determine the bulk structure. Referees will normally look to see evidence of bulk homogeneity.

A fully indexed powder diffraction pattern which agrees with single crystal data may be used as evidence of a bulk homogeneous structure and chemical analysis may be used to establish purity and homogeneous composition.

Magnetic measurements

If data from magnetic measurements are presented, the manuscript must provide a thorough description of the experimental details pertaining to how the sample was measured (in a gelatin capsule, Teflon capsule, as a powder, etc).

If the data have been corrected for sample or sample-holder diamagnetism, the diamagnetic correction term must be provided and the manner in which it was determined (for example, calculated using Pascal's constants, measured) must be stated.

Any fit of magnetic data to an analytical expression must be accompanied by the Hamiltonian from which the analytical expression is derived, the analytical expression itself, and the fitting parameters. If the expression is lengthy, it may be included in the electronic supplementary information instead of within the main manuscript text. Its inclusion as supplementary information should be noted in the ESI paragraph at the end of the manuscript. When an exchange coupling constant (J) is quoted in the abstract, the form of the Hamiltonian must also be included in the abstract.

Nano-sized materials (such as quantum dots, nanoparticles, nanotubes, nanowires)

It is essential that the authors not only provide detailed characterisation on individual objects but also a comprehensive characterisation of the bulk composition. Characterisation of the bulk of the sample could require determination of the chemical composition and size distribution over large portions of the sample.

Biomolecules (for example, enzymes, proteins, DNA/RNA, oligosaccharides, oligonucleotides)

Authors should provide rigorous evidence for the identity and purity of the biomolecules described.

The techniques that may be employed to substantiate identity include mass spectrometry, LC-MS, sequencing data (for proteins and oligonucleotides), high field ¹H,¹³C NMR spectroscopy, or X-ray crystallography.

Purity must be established by one or more of the following: HPLC, gel electrophoresis, capillary electrophoresis, or high field ¹H,¹³C NMR spectroscopy. Sequence verification also needs to be carried out for nucleic acid cases involving molecular biology including all mutants; for new protein or gene sequences, the entire sequence must be provided.

For organic synthesis involving DNA, RNA oligonucleotides, their derivatives or mimics, purity must be established using HPLC and mass spectrometry as a minimum.

For new derivatives comprising modified monomers, the usual organic chemistry analytical requirements for the novel monomer must be provided. However, it is not necessary to provide this level of characterisation for the oligonucleotide into which the novel monomer is incorporated.

Computational results

Authors must provide sufficient information to enable readers to reproduce any computational results. If software was used for calculations and is generally available, it must be properly cited in the notes and references. References to the methods upon which the software is based must also be provided.

Equations, data, geometric parameters/coordinates, or other numerical parameters essential to reproduction of the computational results (or adequate references when available in the open literature) must be provided.

Authors who report the results of electronic structure calculations in relative energies should also include in ESI the absolute energies obtained directly from the computational output files.

Computational results obtained using methods, parameters, or input data that are not adequately described in the manuscript or in the referenced literature are not acceptable for publication.

New catalysts

Where the screening of new catalysts is reported, authors should provide a mass balance for all reactions (using, for example, an internal standard in their analysis technique). Recycling efficiencies should be based on reaction rates measurements and not product yield as a function of cycle.  It is highly desirable to report the reaction rate for the catalysts as turnover frequency or mass-specific activity or, for heterogeneous catalysts, as surface-specific activity.