Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence–Charge Displacement Analysis

2021 ◽  
Vol 60 (7) ◽  
pp. 4683-4692
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Natural Orbital ◽  
Orbital Contribution ◽  
Displacement Analysis ◽  
Charge Displacement

scholarly journals Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence-Charge Displacement Analysis

2021 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence-Charge Displacement Analysis

2020 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence-Charge Displacement Analysis

2020 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Quantifying the Orbital Contribution in the “Spodium Bond” via Natural Orbital for Chemical Valence-Charge Displacement Analysis

2020 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Quantifying the Orbital Contribution in the “Spodium Bond” via Natural Orbital for Chemical Valence-Charge Displacement Analysis

2020 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Quantifying the Orbital Contribution in the “Spodium Bond” via Natural Orbital for Chemical Valence-Charge Displacement Analysis

2020 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Luca Rocchigiani
Keyword(s):  
Weak Interactions ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Natural Orbital ◽  
Orbital Contribution ◽  
Metal Base ◽  
Displacement Analysis ◽  
Group 12 ◽  
Base Distance ◽  
Charge Displacement

<p>The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.</p>

scholarly journals Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis

2017 ◽  
Vol 23 (31) ◽  
pp. 7558-7569 ◽  
Author(s):  
Carlo Alberto Gaggioli ◽  
Giovanni Bistoni ◽  
Gianluca Ciancaleoni ◽  
Francesco Tarantelli ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Heterocyclic Carbenes ◽  
Displacement Analysis ◽  
Bonding Properties ◽  
Charge Displacement

Charge-displacement analysis as a tool to study chalcogen bonded adducts and predict their association constants in solution

2015 ◽  
Vol 44 (46) ◽  
pp. 20168-20175 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Claudio Santi ◽  
Mirco Ragni ◽  
Antonio Luiz Braga
Keyword(s):  
Experimental Data ◽  
Association Constants ◽  
Secondary Interaction ◽  
Displacement Analysis ◽  
Lewis Bases ◽  
Charge Displacement ◽  
Insight Into

The secondary interaction between an atom of tellurium and different Lewis bases has been studied by charge displacement analysis, providing a detailed description of the interaction and a computational insight into experimental data.

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

2018 ◽  
Vol 14 (3) ◽  
pp. 1286-1296 ◽  
Author(s):  
Matteo De Santis ◽  
Sergio Rampino ◽  
Harry M. Quiney ◽  
Leonardo Belpassi ◽  
Loriano Storchi
Keyword(s):  
Natural Orbitals ◽  
Displacement Analysis ◽  
Charge Displacement ◽  
Relativistic Framework
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