A topological study of homonuclear multiple bonds between the elements of group 14

Malcolm, Nathaniel O. J.; Gillespie, R. J.; Popelier, Paul L. A.

doi:10.1039/b110610b

Cited by 67 publications

(66 citation statements)

References 35 publications

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“…However, as already pointed out for isoelectronic small molecules, [4] the ELF partitioning is unable to provide a quantitative estimate of the bond order. When we calculate the bond order from the population of the disynaptic basin [Equation (2)], we obtain a value of 1.0.…”

Section: Resultsmentioning

confidence: 94%

“…[3][4][5][6] Indeed, the conclusions of the authors of ref. [1] on the bond order rely on the validity of the Wiberg bond index and the natural orbital scheme.…”

Section: Introductionmentioning

confidence: 93%

“…However, a number of articles exist in the literature showing that more sophisticated and accurate chemical descriptors are necessary to access nontrivial bonding situations. [3,4,7] The aim herein is to investigate the chemical bonding in the bulky compound of Sekiguchi et al and compare it with the prototypical small dimers, Si 2 H n ,Si 2 (SiH 3 ) n (n = 2, 4, 6). We apply a number of different, but in principle equally valid, topological analyses of the electronic structure-not only at equilibrium but also in nonequilibrium configurations that are accessible to the system at room temperature.…”

Section: Introductionmentioning

confidence: 99%

“…vial cases [3][4][5]7] -but suggests that a careful and comprehensive study of the chemical bonding is possible and can lead to an unambiguous and quantitative characterization.…”

Section: Introductionmentioning

confidence: 99%

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Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations

2005

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A silicon compound has recently been synthesized that was claimed to exhibit the first realization of a silicon-silicon triple bond. We debate this classification on the basis of a thorough investigation of the nature of the chemical bond, using the rigorous topological analysis of the electron density as developed in Bader's atoms-in-molecules theory, that of the electron localization function and the related orbital-independent definitions of the bond order. Our results refer both to the ground-state geometry and to nonequilibrium configurations, which are accessed by the system in a room-temperature ab initio molecular dynamics simulation. We also use the reciprocal compliance force constant as an independent chemical descriptor. All the above procedures are in agreement and do not support the classification of the silicon-silicon central bond as triple. The characterization which consistently emerges from the present study is one in which two electron pairs participate in the bonding and the other pair belongs mainly to nonbonding regions.

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Section: Resultsmentioning

confidence: 94%

“…[3][4][5][6] Indeed, the conclusions of the authors of ref. [1] on the bond order rely on the validity of the Wiberg bond index and the natural orbital scheme.…”

Section: Introductionmentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

“…vial cases [3][4][5]7] -but suggests that a careful and comprehensive study of the chemical bonding is possible and can lead to an unambiguous and quantitative characterization.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations

2005

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“…To date, there are almost a dozen such functions (listed in Box 8.1 of ref. [34]) having been analysed with the QCT context, including ELF [35,36], for example.…”

Section: Methodsmentioning

confidence: 99%

Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging

Maxwell

Popelier

2017

Struct Chem

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Here, we extend the system energy prediction approach used in the force field FFLUX (Maxwell et al. Theor Chem Acc 135:195, 2016) to complexes bound by weak intermolecular interactions. The investigation features the first application of the approach to bound complex systems, additionally challenged by investigating complexes held together only weakly, through either a predominant dispersion contribution, or through mixed dispersion and hydrogen-bonding. Our approach uses the interacting quantum atoms (IQA) energy partitioning scheme to obtain the intra-atomic, E inter energies are mapped to the positions of the nuclear coordinates through the machine learning method kriging to build atomic energy models. A model's quality is established through its ability to accurately predict the atomic and molecular energies of atoms in an external test set. Mean absolute error percentages (MAE%) of 1.5, 1.5, 1.6, 1.0, 2.6 and 1.7% are obtained in recovering the molecular energy for ammonia…benzene, water…benzene, HCN…benzene, methane…benzene, stackedbenzene (C 2h ) dimer and T-benzene (C 2v ) dimer complexes, respectively.

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Theoretical Aspects of Main Group Multiple Bonded Systems

Silaghi‐Dumitrescu

Petrar

Nemeş

et al. 2005

Encyclopedia of Inorganic Chemistry

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Computational data on homonuclear multiple bonding between elements of group 13 and heavier elements of group 14 are reviewed. For R n EER n , there is an increased tendency of bending the RER planes ( n = 2) or the RE bonds ( n = 1) toward the EE axis upon descending a group. This is related to the mixing of the valence σ–π orbitals reflecting the tendency of the heavier elements to retain nonbonding character for their n s 2 orbital. As a result, the bond orders are also reduced and the EE interaction weakened.

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A topological study of homonuclear multiple bonds between the elements of group 14

Cited by 67 publications

References 35 publications

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations

Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging

Theoretical Aspects of Main Group Multiple Bonded Systems

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