Theoretical study of the helio hydrogen cyanide dication HeCNH<sup>2+</sup>

Uhlár, Milan; Mach, Pavel; Hubač, Ivan; Wilson, Stephen

doi:10.1080/00268970903268085

Cited by 2 publications

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“…The HeN 2+ 2 ion is 14-electron system is isoelectronic with the HN + 2 ion and with the HeCNH 2+ dication which we studied previously [19]. There have been two previous studies of the structure and stability of the HeN 2+ 2 dication.…”

Section: Introductionmentioning

confidence: 96%

“…Simple ions containing helium have a rich chemistry (see, for example, the review by Grandinetti [10]). The structure and stability of helium-containing polyatomic cations have been investigated by a number of authors [11][12][13][14][15][16][17][18][19][20] over the past 30 years. The relative abundances of the most common elements in interstellar dust clouds are roughly H: 0.9, He: 0.1, C, N, O: 001 and Al, Ne, Mg, S, Si: 0.0001.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of the HeN²⁺₂dication

et al. 2013

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The structure and stability of the helio nitrogen molecular dication, HeN 2+ 2 , is investigated by means of standard quantum chemical methods based on both single-reference and multi-reference formalisms. Sequences of correlation consistent basis sets are employed to establish convergence with respect to the size and the quality of the single-particle basis set. MRCI and CASPT2 calculations are reported for the HeN 2+ 2 ground-state ion which is found to be metastable. The barrier for the transition state of the reaction HeN 2+ 2 → N + ...NHe + → N + + NHe + is calculated to be 59.5 kcals mol −1 . The structure of the transition state NHeN 2+ was also determined from calculations using the MRCI and CASPT2 methods.

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Theoretical study of the HeN²⁺₂dication

et al. 2013

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“…For instance, the structure and stability of the heliohydrogen cyanide dication, HeCNH 2 + , has been investigated at high level of theory (CCSD(T) and CASPT2) and a CÀ He bond length of 1.09 was obtained. [10] Also, Rzepa made the suggestion to design short XÀHe bonds involving hemispherically and hypervalent bound atoms of the second period (X = Be, B, C). [11] As already pointed out by Frenking et al, these studies could be simply viewed as contributions to the understanding of chemical bonding in some "exotic" compounds.…”

Section: Introductionmentioning

confidence: 99%

Organohelium Compounds: Structures, Stabilities and Chemical Bonding Analyses

2014

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This paper deals with the possibility of forming short and relatively strong carbon-helium bonds in small typical organic molecules through substitution of one or several H atoms by He(+). A structural and energetics study (based on high-level calculations) of this unusual bonding, as well as a topological characterization of the resulting cations, is undertaken. Stable species generally requires substitution of about half of the hydrogen atoms for formation. Under these conditions, the number of such species appears to be potentially unlimited. "True" C-He bonds exhibit equilibrium distances ranging from 1.327 (C2H2He2(2+)) to 1.129 Å (He2CO(2+)). The energies of neutral He releasing range from approximately 5 kcal mol(-1) [He2CO(2+), (Z)-C2H2He2(2+)] to 25 kcal mol(-1) (C2HHe3(3+)), but remain most frequently around 10 kcal mol(-1). However, most of He(+)-substituted hydrocarbons are metastable with respect to C-C cleavage, except derivatives of ethene. Atoms in molecules (AIM) and electron localization function (ELF) topological descriptors classify the C-He bond as a weak charge-shift interaction [S. Shaik, D. Danovich, B. Silvi, D. L. Lauvergnat, P. C. Hiberty, Chem. Eur. J. 2005, 11, 6358-6371] in agreement with a recent publication by Rzepa [S. H. Rzepa, Nat. Chem. 2010, 2, 390-393]. He2CO(2+) is the only investigated compound that presents a C-He bonding ELF basin, which indicates a non-negligible covalent contribution to the bond. Other modifications in the electronic structure, such as the breaking of the triple bond in ethyne derivatives or the loss of aromaticity in C6H3He3(3+), are also nicely revealed by the ELF topology.

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Theoretical study of the helio hydrogen cyanide dication HeCNH²⁺

Cited by 2 publications

References 36 publications

Theoretical study of the HeN²⁺₂dication

Theoretical study of the HeN²⁺₂dication

Organohelium Compounds: Structures, Stabilities and Chemical Bonding Analyses

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Theoretical study of the helio hydrogen cyanide dication HeCNH2+

Cited by 2 publications

References 36 publications

Theoretical study of the HeN2+2dication

Theoretical study of the HeN2+2dication

Organohelium Compounds: Structures, Stabilities and Chemical Bonding Analyses

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Theoretical study of the helio hydrogen cyanide dication HeCNH²⁺

Theoretical study of the HeN²⁺₂dication

Theoretical study of the HeN²⁺₂dication