A definition for the covalent and ionic bond index in a molecule

Gould, M. D.; Taylor, Christopher K.; Wolff, Stephen K.; Chandler, G. S.; Jayatilaka, Dylan

doi:10.1007/s00214-007-0282-x

Cited by 34 publications

(49 citation statements)

References 46 publications

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“…Mayer [17] 0.54 0.431.06 Nalewajski-Mrozek [18] 0.42 0.321.02 Wiberg [19] 0.35 0.310.96 NBO/NRT [20] 0.48 0.390.98 Delocalizationi ndex [21] 0.49 0.390.96 Roby [22] 0.52 0.511.04…”

Section: Methodsmentioning

confidence: 99%

“…In contrast, covalent (E Orbital )c ontributions dominate over electrostaticsi n 4b with a ratio of 3:1, suggesting that resonance form II prevails. The covalent NBOb ond order based on NRT analysis [20] certainly confirms the importance of ionic interactions in 1b·2 and 1b·3,a sw ell as covalent interactions in 4b.B ut on the other hand, it also shows that covalent contributions are not negligible in 1b·2/1b·3 and ionic interactions noti n4b.T he percentage of covalentb ond contribution to the Roby bond index [22] is given in Ta ble 2, as wella st he Raub-Jansen (RJ) index, whichi sd erived from as uperposition of the QTAIM atomic Ca nd Te basinsw ith the ELI-D basin that corresponds to the Cl one pair or CÀTe bond. The calculated CÀTe bond orders for 1b·2 and 1b·3 are around0 .5, with those for 1b·2 being slightly highert han those for 1b·3,w hereas the bond order for 4b is that of as ingle bond (Table 2).…”

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confidence: 99%

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Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Pushkarevsky

Петров

Grigoriev

et al. 2017

Chemistry A European J

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Comprehensive structural, spectroscopic, and quantum chemical analyses of new donor-acceptor complexes between N-heterocyclic carbenes and 1,2,5-telluradiazoles and a comparison with previously known complexes involving tellurenyl cations showed that the dative C-Te bonds cannot be solitarily described with only one Lewis formula. Canonical Lewis formulas that denote covalency and arrows emphasizing ionicity complement each other in varying extents. Evaluation of the relative weights of these resonance forms requires proper bonding description with a well-balanced toolbox of analytical methods. If for conciseness only, one resonance form is used, it must be the most significant one according to the analytical evaluation. If unclear, all significant resonance forms should be displayed.

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“…Mayer [17] 0.54 0.431.06 Nalewajski-Mrozek [18] 0.42 0.321.02 Wiberg [19] 0.35 0.310.96 NBO/NRT [20] 0.48 0.390.98 Delocalizationi ndex [21] 0.49 0.390.96 Roby [22] 0.52 0.511.04…”

Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Pushkarevsky

Петров

Grigoriev

et al. 2017

Chemistry A European J

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“…[21] Hier werden erstmalig Informationen zur Bindungsordnung präsentiert, die auf experimentellem Wege gewonnen wurden, genauer gesagt aus einer hochaufgelçsten Rçntgenbeugungsmessung von kristallinem SO 2 bei niedriger Temperatur. [24] Die resultierende Wellenfunktion, die somit alle gemessenen Informationen enthielt, wurde dann mit verçffentlichten Methoden (Delokalisierungsindex d, [25] Roby-Bindungsindex t, [26] Elektronenlokalisierbarkeitsindikator ELI, [27] Atome-in-Molekülen-Ansatz (AIM) [17] ) analysiert, um so die für die Chemie wichtigen Bindungsinformationen zu erhalten. SO 2 wurde in situ unterhalb seines Schmelzpunktes auf dem Diffraktometer bei 118 K kristallisiert; Verbindung 1 wurde bei 100 K gemessen.…”

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“…[26]). Der Roby-Bindungsindex t und der Delokalisierungsindex d unterscheiden sich um fast 0.3 Einheiten.…”

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Die Bedeutung ionischer Bindungsanteile in Schwefeldioxid – Bindungsordnungen aus Röntgenbeugungsdaten

et al. 2012

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“…In all bimetallic complexes, including [2](Cl) and [3](Cl), the bond index between the ruthenium and platinum atoms remains very low (Ͻ0.05), which is usually interpreted as an absence of direct chemical bonding between the two metal centers. [46] …”

Section: Quantum Calculationsmentioning

confidence: 99%

Ruthenium‐to‐Platinum Interactions in η⁶,η¹ NCN‐Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study

et al. 2010

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A series of η6,η1‐heterobimetallic complexes have been prepared in which a [Ru(η6‐arene)(C5R5)]+ fragment (R = H or Me) and an η1‐NCN‐pincer platinum fragment are combined within the same molecule. In complexes [2]+ and [3]+, the ruthenium and platinum centers are η6 and η1 coordinated, respectively, to the same arene ring, whereas in [4A]+ and [5A]+ they are coordinated to two different arene rings that are linked with a covalent bond ([4A]+) or an ethyl bridge ([5A]+). Upon changing the organic manifold between both metal centers, very strong ([2]+) to very weak ([5A]+) ruthenium‐to‐platinum interactions are obtained. Experimentally, X‐ray crystal structures show an increaing steric hindrance when the Ru–Pt distance diminishes, and electrochemical and 195Pt NMR spectroscopic studies show a decreasing electron density on platinum from [5A]+ to [2]+. Theoretical DFT calculations were undertaken, which show an increasing charge on platinum from [5A]+ to [2]+. Our theoretical analysis shows that the particularly strong ruthenium‐to‐platinum electronic interactions in [2]+ and [3]+ do not come from binding of ruthenium to platinum, but from the pincer Cipso sharing its electron density between both metal centers, which decreases the σ donation to platinum, and from increased backdonation of the platinum d electrons into the π system of the arene ring.

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A definition for the covalent and ionic bond index in a molecule

Cited by 34 publications

References 46 publications

Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Die Bedeutung ionischer Bindungsanteile in Schwefeldioxid – Bindungsordnungen aus Röntgenbeugungsdaten

Ruthenium‐to‐Platinum Interactions in η⁶,η¹ NCN‐Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study

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A definition for the covalent and ionic bond index in a molecule

Cited by 34 publications

References 46 publications

Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Nature of Bonding in Donor–Acceptor Interactions Exemplified by Complexes of N‐Heterocyclic Carbenes with 1,2,5‐Telluradiazoles

Die Bedeutung ionischer Bindungsanteile in Schwefeldioxid – Bindungsordnungen aus Röntgenbeugungsdaten

Ruthenium‐to‐Platinum Interactions in η6,η1 NCN‐Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study

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Ruthenium‐to‐Platinum Interactions in η⁶,η¹ NCN‐Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study