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>

Superalkali Li3M (M=Cl, Br, I) as a Lewis base in halogen bonding: A heavier halogen is a stronger Lewis base than a lighter halogen

2013 ◽  
Vol 1012 ◽  
pp. 41-46 ◽  
Author(s):  
WenKai Tian ◽  
Qin Miao ◽  
QingZhong Li ◽  
WenZuo Li ◽  
JianBo Cheng
Keyword(s):  
Halogen Bonding ◽  
Lewis Base

scholarly journals Halogen bonding in iron(II) and cobalt(II) tris(dichloroglyoximates)

2014 ◽  
Vol 70 (a1) ◽  
pp. C679-C679
Author(s):  
Anna Vologzhanina ◽  
Konstantin Lyssenko
Keyword(s):  
Intermolecular Interactions ◽  
Chlorine Atom ◽  
Russian Federation ◽  
Weak Interactions ◽  
Visual Representation ◽  
Voronoi Tessellation ◽  
Halogen Bonding ◽  
Intermolecular Contacts ◽  
The Russian Federation ◽  
Intermolecular Bonding

The understanding of the interplay between intermolecular strong and weak interactions requires approaches that are able to identify and quantify all of them, and are applicable to as large number of objects as possible. The QTAIM approach [1] nicely meets the first criteria. Less rigorous approaches, such as the Stockholder [2] and the Voronoi [3] partitioning have the second advantage. The latter can also give qualitative, quantitative and visual representation of intermolecular interactions. We compared how all these approaches would perform for two polymorphs of Fe(Cl2Gm)3(BCH3)2 (monoclinic C (1a), and less stable monoclinic P (1b)) and Co(Cl2Gm)3(BCH3)2 (2) isostructural with 1b (Cl2Gm = dichloroglyoximate). The Voronoi and Stockholder partitionings showed that three fourths of molecular surfaces were attributed to Cl...X (X = Cl, O, N) and C-H...Cl bonds. According to the QTAIM theory, each chlorine atom takes part in at least four intermolecular contacts. The Voronoi tessellation was found to be valid for determinating of the graph of intermolecular bonding. Indeed, in the isostructural 1b and 2 the sets of weak interactions do not coincide due to various conformations of iron- and cobalt-containing clathrochelate cages. Nevertheless, the resulting graph of intermolecular bonding (the gpu-x net) is the same. Qualitative (for all three approaches) and quantitative (for two partitionings) correlation for various methods was demonstrated. This study was supported by the Council of the President of the Russian Federation (MK-5181.2013.3 and MD- 3589.2014.3).

Halogen-Bonding Interaction between I2 and N-Iodosuccinimide in Lewis Base-Catalyzed Iodolactonization

2020 ◽  
Vol 22 (12) ◽  
pp. 4888-4892
Author(s):  
Takahiro Horibe ◽  
Yasutaka Tsuji ◽  
Kazuaki Ishihara
Keyword(s):  
Halogen Bonding ◽  
Lewis Base ◽  
Bonding Interaction
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