First compounds with argon–carbon and argon–silicon chemical bonds

Cohen, Arik; Lundell, Jan; Gerber, R. Benny

doi:10.1063/1.1613631

Cited by 77 publications

(56 citation statements)

References 29 publications

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“…A thermally stable solid-state configuration of HArF was also detected in an Ar matrix. 13 Since then, much argon-containing compounds such as HArCl, 14 HArCN, 15 FArCCH, 16 FArSiF 3 ,…”

Section: Introductionmentioning

confidence: 99%

The structure, properties, and nature of HArF‐HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond

Zhao

Jing

et al. 2011

J Comput Chem

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The structure and properties (geometric, energetic, electronic, spectroscopic, and thermodynamic properties) of HArF-HOX (X = F, Cl, Br) complex have been investigated at the MP2/aug-cc-pVTZ level. Three types of complexes are formed through a hydrogen bond or a halogen bond. The HArF-HOX complex is the most stable, followed by the FArH-OHX complex, and the HArF-XOH complex is the most unstable. The binding distance in FArH-OHX complex is very short (1.1-1.7 Å) and is smaller than that in HArF-HOX complex. However, the interaction strength in the former is weaker than that in the latter. Thus, an unusual short hydrogen bond is present in FArH-OHX complex. The associated H-Ar bond exhibits a red shift, whereas the distant one gives a blue shift. A similar result is also found for the O-H and O-X bonds. The isotropic chemical shift is negative for the associated hydrogen atom but is positive for the associated halogen atom. However, a reverse result is found for the anisotropic chemical shift. The analyses of natural bond orbital and atoms in molecules have been performed for these complexes to understand the nature and properties of hydrogen and halogen bonds.

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“…A thermally stable solid-state configuration of HArF was also detected in an Ar matrix. 13 Since then, much argon-containing compounds such as HArCl, 14 HArCN, 15 FArCCH, 16 FArSiF 3 ,…”

Section: Introductionmentioning

confidence: 99%

The structure, properties, and nature of HArF‐HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond

Zhao

Jing

et al. 2011

J Comput Chem

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“…[2][3][4][5] The experimentally identified argon compounds are charged species, the exception being the neutral ground-state molecule HArF. 6,7 Additional neutral argon molecules FArCCH and FArSiF 3 were theoretically predicted by Cohen et al 8 HCCNgCN and HCCNgNC (Ng ) Ar, Kr, and Xe) are also computationally stable species; however, the experimental attempts to prepare them failed, whereas HNgCCCN molecules (Ng ) Kr and Xe) were identified. 9 The chemical bonds between a noble gas (Ng) and other atoms are usually quite weak, and examination of noble-gas chemistry benefits greatly from studies by cryogenic techniques.…”

Section: Introductionmentioning

confidence: 99%

“…18 In this work, we report three new noble-gas compounds prepared in low-temperature matrices employing the HCCF precursor to make HCCNgF and HNgCCF molecules. The initial motivation was an attempt to prepare HCCArF predicted by Cohen et al 8 It was also interesting to compare the HNgCCF noble-gas hydrides with the previously reported HNgCCH species (Ng ) Kr and Xe) [19][20][21] with respect to the energetic stability and in view of the recent prediction of HXeCCH possibly being stable at room temperature. 18 …”

Section: Introductionmentioning

confidence: 99%

Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe)

et al. 2010

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We report three new noble-gas molecules prepared in low-temperature Kr and Xe matrices from the HCCF precursor by UV photolysis and thermal annealing. The identified molecules are two noble-gas hydrides HNgCCF (Ng ) Kr and Xe) and a molecule of another type, HCCKrF. These molecules are assigned with the help of ab initio calculations. All strong absorptions predicted by theory are found in experiments with proper deuteration shifts. The experiments and theory suggest a higher stability against dissociation of HNgCCF molecules compared to HNgCCH reported previously. Surprisingly, only very tentative traces of HCCXeF, which is computationally very stable, are found in experiments. No strong evidence of similar argon compounds is found here.

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“…Frohn and Theißen [40] have also calculated the geometric parameters and Mulliken charge distributions of the molecule. Cohen et al [41] have performed ab initio calculations at the MP2 and CCSD(T) levels and found that HCCArF and F 3 SiArF are metastable compounds protected from decomposition by relatively high energy barriers. Baker et al [42] have theoretically investigated the noble gas insertion compounds C 6 F 6 Ar n (n = 1-6) and found that all the compounds are aromatic according to the magnetic criterion.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the CH3NgF species

2009

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Geometrical parameters, harmonic vibrational frequencies, atomic charge distributions, bonding character, and relative stability of the CH 3 NgF (Ng = He, Ar, Kr, or Xe) species were investigated at the MP2 level of theory. CH 3 HeF was also predicted stable at the CCSD(T) level. All the four CH 3 NgF species have C 3v symmetry. Ng-F bond lengths of the CH 3 NgF species are all longer than those of the corresponding HNgF species. The calculated infrared intensities of the C-Ng and Ng-F stretching vibrations are much larger than those of the other vibrations, which is advantageous for the experimental spectroscopic identification of the species. The atoms in molecules (AIM) topological analysis indicated that the three Ng-F (Ng = He, Ar, or Kr) bonds are dominated by electrostatic interaction whereas the two C-Ng (Ng = Ar or Kr) bonds are dominated by covalent interaction. In contrast, the bond length analysis seems to indicate that both the Ng-F and C-Ng bonds are dominated by covalent interaction. According to the MP2 calculations, CH 3 HeF and CH 3 ArF are higher in energy than the dissociation limits CH 3 ? He ? F and CH 3 ? Ar ? F by 15.10 and 2.64 kcal/mol whereas CH 3 KrF and CH 3 XeF are lower in energy than CH 3 ? Kr ? F and CH 3 ? Xe ? F by 16.80 and 38.44 kcal/mol, respectively.

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First compounds with argon–carbon and argon–silicon chemical bonds

Cited by 77 publications

References 29 publications

The structure, properties, and nature of HArF‐HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond

The structure, properties, and nature of HArF‐HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond

Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe)

Theoretical study on the CH3NgF species

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