Special Issue "Flexible Molecules in Rigid Crystals"
Deadline for manuscript submissions: closed (31 May 2021).
Interests: computational chemistry; catalysis; metal complexes; structural analysis; symmetry; mechanistic studies
Interests: chemical crystallography; inorganic and organic compounds; structure determination; coordination polymers; homogeneous catalysis
Interests: coordination chemistry; solid-state chemistry; medicinal chemistry; X-ray crystallography; solid-state synthesis; crystal engineering; molecular structure; polymorphism
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Interests: supramolecular chemistry; crystal engineering; self-assembly; nanochemistry; X-ray crystallography; weak interactions; hydrogen bonding; halogen bonding; solid state conformations; molecular folding; nanomaterials
Density functional theory is a very powerful tool to analyze structural parameters of any compound. Solid-state (crystal) structures have a rigid and fragile structure; however, it is obvious that the forces inside the crystals strongly affect this rigidity. Even if the compound is flexible, it can be a cage for free rotation, causing misunderstandings between experimental and computational results. This phenomenon is a challenge for chemists to find the thermodynamic ground of a flexible–rigid relation. Finding the answer to the question of which intramolecular forces are responsible for the crystallization process is a very interesting topic.
We are looking for researchers who are working with flexible compounds (organic compounds, drugs, or metal complexes) which are locked in a rigid crystal world by weak interaction such as a hydrogen–bond network, or any supramolecular interactions built with or without solvent molecules.
Dr. Mihály Purgel
Dr. Antal Udvardy
Dr. Waldemar Maniukiewicz
Prof. Dr. Maija Nissinen
Manuscript Submission Information
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. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short 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 thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals 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 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- Density functional theory
- Solvent effect
- Hydrogen bond