Phosphasila-, phosphagerma-, and phosphaarsaallenes —P=C=E (E = Si, Ge, As) and arsa- and diarsaallenes —As=C=E" (E" = C, As)

Escudié, J.; Ranaivonjatovo, H.; Bouslikhane, Mereyim; Harouch, Yamna El; Baiget, Lise; Nemeş, Gabriela

doi:10.1023/b:rucb.0000041301.62839.ba

Cited by 21 publications

(4 citation statements)

References 47 publications

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“…The reaction and structural characteristics of these compounds and others in the same family are shown to be close to those of carbon allenes. 5 The under-explored area of first-row transitionmetal phyllosilicates has been comprehensively reviewed in an account that surveys both the established literature and also the more recent developments in the area of materials chemistry. The emphasis is on the magnetic properties of these transitionmetal complexes, in part as this is the main interest of the authors of the review and in part because this is a very important new application for this family of compounds.…”

Section: Reviewsmentioning

confidence: 99%

5 Carbon, silicon, germanium, tin and lead

Parr

2005

Annu. Rep. Prog. Chem., Sect. A

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Section: Reviewsmentioning

confidence: 99%

5 Carbon, silicon, germanium, tin and lead

Parr

2005

Annu. Rep. Prog. Chem., Sect. A

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“…Therefore, they undergo interconversion rapidly at room temperature [31] . on the other hand, synthesis of heteroallenes, [32–35] in which one or more carbons are replaced by heavier elements of group 14 or 15, is a challenge in organometallic chemistry. Moreover, heteroallene and heterocumulene (with 4 atoms in backbone chain) containing double bonded heavy elements, have attracted interest from a theoretical point of view because of their peculiar physicochemical properties [33,36] .…”

Section: Introductionmentioning

confidence: 99%

Magnetic Modulation in Heteroallene and Heterocumulene Based tert‐butyl Nitroxide Diradicals: Spin Delocalization and Conformation Play Crucial Roles

Sarbadhikary

Misra

2021

ChemPhysChem

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We have theoretically investigated the magnetic properties of heteroallene (>C=C=X−) and heterocumulene (>C=C=C=X−) based tert‐butyl nitroxide diradicals (X is P/As). Calculation of magnetic exchange coupling constant (J) shows ferromagnetic interaction in heteroallene based diradicals. Whereas, in heterocumulene based diradicals, tuning of J value from antiferro‐ to ferro‐magnetic state is observed from Z‐ to E‐ isomer. Delocalization of spin density from radical site to the coupler (in planar arrangement) is observed in spin distribution analysis which is also advocated by molecular orbital analysis. The typical feature of tert‐butyl nitroxide radical creates spin delocalization along with spin polarization within the coupler. The J values of all the diradicals strongly depend on the dihedral angle between radical center and coupler. Magneto‐structural correlation shows that the change in dihedral angle tunes the magnetic property for both the Z‐ and E‐ isomers of heterocumulenes depending on the spin accumulation on two nearby magnetic centers. The extent of spin delocalization and conformation of spin centers on the molecular axis are important for the different J values observed in our designed systems.

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“…The silacyclopropylidenoids, silicon analogue of cyclopropylidenoids, are compounds in which Li and Br are bound to the same silicon atom, and have been predicted to be active intermediates in organosilicon reactions [11,12]. Contrast to extensive experimental and computational works on cyclopropylidenoids [13][14][15][16], only a few scientific studies on silacyclopropylidenoids have been reported so far [17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Yildiz

Azizoğlu

2017

J. Mex. Chem. Soc.

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The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R= –H, –CH3, –SiH3, –CN, –OH, –NH2), were studied by ab initio calculations at the MP2/6-311+G(d,p) level of theory. The calculations indicate that each of SiC2H3RLiBrs for R= –H, –CH3, –SiH3, –CN, –OH, –NH2 has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T1 or T2), and inverted (I). The conductor–like polarizable continuum model (CPCM) using various solvents (dimethyl sulfoxide (ε = 46.7), acetone (ε = 21.0), tetrahydrofuran (ε = 7.5), and diethyl ether (ε = 4.3)) has been applied to compute single point energies for title molecules. In addition, the molecular electrostatic potential maps, natural bond orbitals, and the frontier molecular orbitals of substituted silacyclopropylidenoids were calculated.

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Phosphasila-, phosphagerma-, and phosphaarsaallenes —P=C=E (E = Si, Ge, As) and arsa- and diarsaallenes —As=C=E" (E" = C, As)

Cited by 21 publications

References 47 publications

5 Carbon, silicon, germanium, tin and lead

5 Carbon, silicon, germanium, tin and lead

Magnetic Modulation in Heteroallene and Heterocumulene Based tert‐butyl Nitroxide Diradicals: Spin Delocalization and Conformation Play Crucial Roles

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

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