Modern Computational Methods for Chemical Bonding and Reactivity

Dear Colleagues,

In the last decades, quantum chemical calculations have become a powerful tool to explain different aspects of chemistry. Several models of chemical bonds have been developed aiming at understanding and thus predicting molecular structures and chemical reactivity. Covalent bonds, donor–acceptor interactions, conjugation, hyperconjugation, aromaticity, and intermolecular interactions, among others, are well-established concepts that are used to explain the electronic properties and hence the reactivity. In this regard, deep understanding has been gained on a broad variety of systems, with the two different but complementary approaches used to analyze, quantify and rationalize the fundamental effects of chemical transformations. On the one hand, the molecular orbital-based methods—such as natural bond orbitals (NBO), energy decomposition analysis (EDA), and dispersion interaction densities (DID)—have been used to explain stability and chemical reactivity through the modern distortion/interaction–activation strain model. On the other hand, the topological-based methods—such as the quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF), and the non-covalent interactions (NCIs)—have provided interesting insights through the interactive quantum atoms (IQA) theory, the bonding evolution theory, and the recently suggested molecular electron density theory (MEDT).

This Special Issue “Modern Computational Methods for Chemical Bonding and Reactivity” aims at gathering works on these two different approaches—molecular orbital-based and topological-based methods—to tackle the description of chemical bonding and reactivity in organic, inorganic and organometallic systems. Research papers, reviews or perspectives are welcome.

Dr. Diego Andrada
Prof. Dr. Israel Fernández López
Guest Editors

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• chemical bond
• conjugation
• hyperconjugation
• aromaticity
• weak interactions
• non covalent interactions
• dispersion interactions
• chemical reactivity
• reaction mechanism
• frontier molecular orbitals
• quantum theory of atoms in molecules
• electron localization function