Revealing non-covalent interactions in solids: NCI plots revisited

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) electron densities and implemented in the CRITIC program. The new code uses self-consistent electron densities from a variety of electronic structure methods (pseudopotentials/plane-wave, FP-LAPW, local orbitals, etc.), and it can also build the promolecular density from the crystal geometry alone. As an example of the new code, intermolecular interactions in several molecular crystals are presented and analyzed. The connection with QTAIM studies is established and a reinterpretation of the NCI domains is given regarding the current knowledge of the field. The connection between NCI domains and intermolecular vibrations is made apparent, as well as the ability of the method to reveal the locality of bonding.</p

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

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Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify <b>regions of strong and weak electron pairing</b>. Chemically intuitive results are recovered and enriched by the identification of new features. Noncovalent interactions are found to foresee the evolution of the reaction from the initial steps. Within NCI, no topological catastrophe is observed as changes are continuous to such an extent that future reaction steps can be predicted from the evolution of the initial NCI critical points. Indeed, strong convergences through the reaction paths between ELF and NCI critical points enable identification of key interactions at the origin of the bond formation. VMD scripts enabling the automatic generation of movies depicting the cross NCI/ELF analysis along a reaction path (or following a Born–Oppenheimer molecular dynamics trajectory) are provided as Supporting Information