Quantitative analysis of bonding in P<sub>4</sub> clusters

Tsirelson, Vladimir G.; Tarasova, N. P.; Bobrov, M. F.; Smetannikov, Yu. V.

doi:10.1002/hc.20279

Cited by 15 publications

(9 citation statements)

References 22 publications

(45 reference statements)

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“…This conclusion is consistent with our earlier results [9], in particular, the data on 31 P NMR spectra, and the quantum-chemical calculations of the P 4 -C 6 H 6 system [10,11].…”

Section: Resultssupporting

confidence: 92%

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Tarasova

Smetannikov

Vilesov

et al. 2009

Pure and Applied Chemistry

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“…This conclusion is consistent with our earlier results [9], in particular, the data on 31 P NMR spectra, and the quantum-chemical calculations of the P 4 -C 6 H 6 system [10,11].…”

Section: Resultssupporting

confidence: 92%

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Tarasova

Smetannikov

Vilesov

et al. 2009

Pure and Applied Chemistry

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“…The angle at the BCP is 170 and the position of the basin (see Fig. 7) is quite close to the position of the BCP calculated by Tsirelson et al (2006). This lack of linearity is typical for the strained bonds, although the angle is more open than that calculated by Jones & Hohl (1990).…”

Section: Figurementioning

confidence: 65%

“…This is also the reason why the O atoms in P 4 O 6 deviate much more from the P-P line than the O atoms in the SiO 2 polymorphs. This feature has found support in the theoretical study of the topology of the electron density in P 4 clusters reported by Tsirelson et al (2006), in which the bonding-critical points (BCPs) are out of the line connecting two P nuclei. Instead, the bonding points should be located on bent lines mimicking the banana-like orbitals mentioned above.…”

Section: Figurementioning

confidence: 71%

Isoelectronic and isolobal O, CH₂, CH₃⁺and BH₃as electron pairs; similarities between molecular and solid-state chemistry

Vegas

Notario

Chamorro

et al. 2013

Acta Crystallogr Sect B

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A topological analysis of the electron localization function (ELF) of a molecule of hexamethyldisiloxane, (H 3 C) 3 -Si-OSi-(CH 3 ) 3 , has been carried out, drawing a consistent picture of Si-O-Si bonding both in the linear and angular geometries. The ELF analysis confirms the idea that the O atom, in the linear geometry of (H 3 C) 3 -Si-O-Si-(CH 3 ) 3 , is isolobal with the isoelectronic -CH þ 3 -and -BH 3 -groups, the bonding in the Si-O-Si group being described as a two-electron, three-center (2e, 3c) bond. At the same time, the three oxygen lone pairs mirror the three C-H and B-H bonds, respectively. On the contrary, in the angular geometry the same O atoms form two Si-O bonds and its lone pairs mimic the geometry of the -CH 2 -group. In this model the O atoms would play the same role as the formally present O 2À anions in the 'so-called' ionic solids, such as in the skeletons of aluminate and silicate polyanions, thereby connecting molecular and solid-state chemistry as formulated by the 'fragment formalism' or the 'molecular unit-cell approach'. This unifying concept as well as the calculations we have carried out fully agree and also give support to earlier ideas developed by Bragg and Bent, among other authors. Bonding in the series of compounds P 4 , P 4 O 6 , P 4 O 10 , N 4 (CH 2 ) 6 (hexamethylenetetramine) and (CH) 4 (CH 2 ) 6 (adamantane) is discussed in the context of the isolobal model.

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“…The Bader atoms in molecules theory AIM argues that the properties of molecular charge distribution are summarized in terms of its critical points. − The analysis of the bond critical points carried out by the AIM2000 program at the STO-3G level on tetrahedral P 4 @B 80 suggests that the bond critical point (BCP) of each B−P bond lies nearer to the cap boron atom. The B−P bonding is a mixture of an ionic and covalent bond since the electron density at BCP along the B−P bond shown in Figure lies in the range of intermediate interaction defined in refs and , characterized by an electron density 0.07 < ρ < 0.15, an absolute ratio of principal curvatures λ 1 /λ 3 < 0.20 with λ 1 < λ 2 < λ 3 , a positive Laplacian of electron density and a negative total electronic energy. The positive value of the Laplacian expresses that electrons are depleting at that BCP.…”

Section: Resultsmentioning

confidence: 95%

Encapsulation of Small Base Molecules and Tetrahedral/Cubane-Like Clusters of Group V Atoms in the Boron Buckyball: A Density Functional Theory Study

et al. 2011

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A density functional theory study of small base molecules and tetrahedral and cubane-like group V clusters encapsulated in B(80) shows that the boron buckyball is a hard acid and prefers hard bases like NH(3) or N(2)H(4) to form stable off-centered complexes. In contrast, tetrahedral and cubane-like clusters of this family are metastable in the cage. The most favorable clusters are the mixed tetrahedral and cubane clusters formed by nitrogen and phosphorus atoms such as P(2)N(2)@B(80), P(3)N@B(80), and P(4)N(4)@B(80). The boron cap atoms are electrophilic centers, and prefer mainly to react with electron rich nucleophilic sites. The stability of the complexes will be governed by the size and electron donating character of the encapsulated clusters. B(80) forms stable complexes with hard materials where a bidentate interaction of the encapsulated molecule with two boron cap atoms is preferred over a single direct complex toward a single endohedral boron.

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Quantitative analysis of bonding in P₄ clusters

Abstract: Quantum-topological

Cited by 15 publications

References 22 publications

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Isoelectronic and isolobal O, CH₂, CH₃⁺and BH₃as electron pairs; similarities between molecular and solid-state chemistry

Encapsulation of Small Base Molecules and Tetrahedral/Cubane-Like Clusters of Group V Atoms in the Boron Buckyball: A Density Functional Theory Study

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Quantitative analysis of bonding in P4 clusters

Abstract: Quantum-topological

Cited by 15 publications

References 22 publications

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Role of reaction media in "green" radiation-induced polymerization of white phosphorus

Isoelectronic and isolobal O, CH2, CH3+and BH3as electron pairs; similarities between molecular and solid-state chemistry

Encapsulation of Small Base Molecules and Tetrahedral/Cubane-Like Clusters of Group V Atoms in the Boron Buckyball: A Density Functional Theory Study

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Product

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Quantitative analysis of bonding in P₄ clusters

Isoelectronic and isolobal O, CH₂, CH₃⁺and BH₃as electron pairs; similarities between molecular and solid-state chemistry