Matrix-isolation and ab initio study of HXeCCH complexed with acetylene

Domanskaya, Alexandra; Kobzarenko, Alexey V.; Tsivion, Ehud; Khriachtchev, Leonid; Feldman, Vladimir I.; Gerber, R. Benny; Räsänen, Markku

doi:10.1016/j.cplett.2009.09.072

Cited by 32 publications

(33 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This phenomena was also observed for HXeCCHÁ Á Á(C 2 H 2 ) n . 9,13 Transition structures and catalytic properties of the hydrogen chain. What is the origin of the catalytic properties of the water chain with regard to dissociation?…”

Section: Model Systems Methods and Computational Detailsmentioning

confidence: 99%

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Tsivion

Räsänen

Gerber

2013

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H 2 O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.

show abstract

Section: Model Systems Methods and Computational Detailsmentioning

confidence: 99%

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Tsivion

Räsänen

Gerber

2013

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…photolysis. 20 To remind, the strongest bands of noble-gas hydrides originate from the H-Xe stretching modes and only these absorptions are expected to be observed for the studied complexes. Other products of annealing are C 2 …”

Section: +417mentioning

confidence: 99%

“…For example, the H-Xe stretching mode of the HXeCCH/HCCH complex in a xenon matrix exhibits a shi of +19 to +28 cm À1 in comparison with HXeCCH monomer. 20 The HKrCCH/HCCH complex has been identied in a krypton matrix with a complexation-induced shi of the H-Kr stretching mode of +60 cm…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes

Duarte

Khriachtchev

2017

RSC Adv.

Self Cite

View full text Add to dashboard Cite

show abstract

“…12 The interaction in the HKrCCH/HCCH complex seems to be stronger than in the HCCH dimer characterized by interaction energies of À7.1 (B3LYP) and À3.8 (MP2) kJ mol À1 . 40 This difference is probably explained by a large dipole moment of HKrCCH (3.47, 4.87, and 2.98 D at the B3LYP, MP2 and CCSD(T) levels), which leads to the dipole-quadrupole interaction in the HKrCCH/ HCCH complex.…”

mentioning

confidence: 99%

Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

et al. 2015

Self Cite

View full text Add to dashboard Cite

The HKrCCH/HCCH complex is identified in a Kr matrix with the H-Kr stretching bands at 1316.5 and 1305 cm À1. The monomer-to-complex shift of the H-Kr stretching mode is about +60 cm À1 , which is significantly larger than that reported previously for the HXeCCH/HCCH complex in a Xe matrix (about +25 cm À1 ). The HKrCCH/HCCH complex in a Kr matrix is formed at $40 K via the attachment of mobile acetylene molecules to the HKrCCH monomers formed at somewhat lower annealing temperatures upon thermally-induced mobility of H atoms ($30 K). The same mechanism was previously proposed for the formation of the HXeCCH/HCCH complex in a Xe matrix. The assignment of the HKrCCH/HCCH complex is fully supported by the quantum chemical calculations. The experimental shift of the H-Kr stretching mode is comparable with the computational predictions (+46.6, +66.0, and +83.2 cm À1 at the B3LYP, MP2, and CCSD(T) levels of theory, respectively), which are also bigger that the calculated shift in the HXeCCH/HCCH complex. These results confirm that the complexation effect is bigger for less stable noble-gas hydrides.

show abstract

Matrix-isolation and ab initio study of HXeCCH complexed with acetylene

Cited by 32 publications

References 35 publications

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes

Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

Contact Info

Product

Resources

About