Special Issue "Define What Is Not Defined: In Chemistry and Beyond"
A special issue of Sci (ISSN 2413-4155).
Deadline for manuscript submissions: 30 November 2021.
Interests: hydrogen bond; Lewis acid–Lewis base interactions; atoms in molecules theory; ab initio calculations
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Sci is an open access journal which covers all research fields; special attention is paid to the interdisciplinary topics which go far beyond any specific field of knowledge and that try to discuss key issues for science.
This is why this Special Issue that is titled “Define what is not defined: in chemistry and beyond” concerns general issue that are applied commonly in chemistry, but the meaning of which, and in particular the definitions, are the subject of discussion and polemics. I mean concepts, phenomena, terms and processes that are extremely helpful in describing many research results. Let me give you a few examples: aromaticity, electronegativity, hydrogen bond, stabilizing interaction, proton transfer, halogen bond, charge transfer, substituent effect and many, many others.
There is no doubt that a number of the terms that are listed above (and numerous others not mentioned) are very useful to describe research results and they are controversial if defined. For example, there are strict mathematical expressions for electronegativity but there are various expressions that are used in scientific literature. There are definitions of the hydrogen bond but they are still controversial. One can also mention the aromaticity that is determined by numerous indices or there are other terms which are commonly used but that are debatable; chemical bond, reactivity, relation between interaction and reaction, and so on.
The topics mentioned here are very interesting and exciting; therefore, I would like to invite all researchers who work on such topics to send their contributions for consideration for this Special Issue. The Sci journal is a proper place for such articles. I would like to invite various types of contributions; reviews, regular research papers, communications, or short notes. Studies which go far beyond restricted areas of science are welcome, also interdisciplinary studies which combine fields of chemistry and physics or mathematics. Such contributions would be very useful for others who enthusiastically work in science.
Prof. Dr. Sławomir Grabowski
Manuscript Submission Information
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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: Competition between alkaline-earth bonds and intramolecular hydrogen bonds
Authors: Otilia Mó; Manuel Yáñez
Affiliation: University Autonoma Madrid, Fac Ciencias, Dept Quim, Modulo 13, E-28049 Madrid, Spain
Abstract: Malonaldehyde and the many related derivatives arising from replacing its C=O group by C=S, C=NH, C=PH groups and its C-OH group by C-SH, C-NH2, C-PH2 groups represent a rather complete ensemble of compounds stabilized by intramolecular hydrogen bonds. The question we will address in our study, through the use of high-level ab initio calculations, is what kind of changes can be expected in the structure and stability of these compounds if they interact with alkaline-earth electro-deficient derivatives.
Title: Halogen-bonded driven tetra-substituted benzene dimers and trimers: Potential hosts for inclusion complexes with metal ions
Authors: Ruben D. Parra
Affiliation: Department of chemistry and biochemistry，DePaul University, Chicago, IL, USA
Abstract: Abstract: Dimers and trimers of tetra-substituted benzenes, ((CO(R))2-C6H2-(NHX)2), (R = OH, or H; X = Cl, Br, or I;), are selected as convenient model systems for investigating relative C=O…X-N halogen-bond strength and cooperativity. The four substituents are chosen so that two of them act as halogen bond acceptors (CO(R)), and two act as halogen bond donors (NHX) as shown in the graphical abstract below. Different orientations of the monomers in the dimer and trimer aggregates are examined. Of particular interest is the type of orientation that allows for the formation of an electron-rich cavity in which electrophilic guests, namely a metal ion, can be included. The potential for metal-ion inclusion is investigated using the Na+, and K+, Ca2+. Insights on the interplay of intramolecular hydrogen bonds and the intermolecular halogen bonds can be gained by comparing the results using the COOH and COH substituents. In this computational study, all calculations are performed using the wB97XD functional and the DGDZVP basis set. For the smaller systems, the Aug-cc-pvtz basis set is also used with the same functional.
Title: Benzene as an unexpected binding unit in anion-pi recognition: The critical role of CH/pi interactions
Authors: David Quiñonero
Affiliation: Univ. Illes Balears, Dept. Quim, Crta Valldemossa Km 7-5, Palma De Mallorca 07122, Spain
Abstract: Due to the omnipresence of both alkyl and phenyl groups in biomolecules, the CH/pi interaction is supposed to play an important role in biological systems. Since anions are also omnipresent in biosystems, in this manuscript we analyze the feasibility of anion-pi complexes with benzene, from a computational point of view, as well as the influence that CH/pi interactions may have in the anion-pi binding and vice versa. In this regard, genuine non-aditivity energies have been calculated. In addition, SAPT partion energy scheme calculations have been perfomed to thoroughly analyze the energy contributions involved in the interactions and their resulting synergetic effects.
Title: Aromaticity concepts derived from experiments
Authors: Halina Szatyłowicz 1, and Tadeusz M. Krygowski 2
Affiliation: 1 Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664Warsaw, Poland 2 Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093Warsaw, Poland
Abstract: Aromaticity, a very important term in organic chemistry, has never been defined unambiguously. Various ways to describe it come from different phenomena that have been experimentally observed. Herein the most important examples are presented.
Title: Steric and electrostatic stabilization in berylium(0) complexes - An Insight from Theoretical Investigations
Authors: Mariusz Mitoraj
Affiliation: Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University 30-387 Krakow, Gronostajowa 2 Poland
Abstract: This theoretical work predicts and characterizes the stability of novel, untypical Be(0) complexes based on various sterically demanding ligands. Static and dynamics simulations are performed together with in-depth bonding analyses stemming from the charge and energy decompostion ETS-NOCV and other bonding descriptors e.g. DAFH, IQA, NBO, NCI.