An Argon–Oxygen Covalent Bond in the ArOH<sup>+</sup> Molecular Ion

Wagner, J. Philipp; McDonald, David C.; Duncan, M. A.

doi:10.1002/anie.201802093

Cited by 43 publications

(31 citation statements)

References 64 publications

(40 reference statements)

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“…Hence, all the Ng elements are known to show chemical reactivity. For more details, the readers are referred to the excellent reviews and articles on the Ng compounds [31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55]. In the current account, we mainly summarize our theoretical contributions in the Ng field.…”

Section: Introductionmentioning

confidence: 99%

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

et al. 2019

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Noble gases (Ngs) are the least reactive elements in the periodic table towards chemical bond formation when compared with other elements because of their completely filled valence electronic configuration. Very often, extreme conditions like low temperatures, high pressures and very reactive reagents are required for them to form meaningful chemical bonds with other elements. In this personal account, we summarize our works to date on Ng complexes where we attempted to theoretically predict viable Ng complexes having strong bonding to synthesize them under close to ambient conditions. Our works cover three different types of Ng complexes, viz., non-insertion of NgXY type, insertion of XNgY type and Ng encapsulated cage complexes where X and Y can represent any atom or group of atoms. While the first category of Ng complexes can be thermochemically stable at a certain temperature depending on the strength of the Ng-X bond, the latter two categories are kinetically stable, and therefore, their viability and the corresponding conditions depend on the size of the activation barrier associated with the release of Ng atom(s). Our major focus was devoted to understand the bonding situation in these complexes by employing the available state-of-the-art theoretic tools like natural bond orbital, electron density, and energy decomposition analyses in combination with the natural orbital for chemical valence theory. Intriguingly, these three types of complexes represent three different types of bonding scenarios. In NgXY, the strength of the donor-acceptor Ng→XY interaction depends on the polarizing power of binding the X center to draw the rather rigid electron density of Ng towards itself, and sometimes involvement of such orbitals becomes large enough, particularly for heavier Ng elements, to consider them as covalent bonds. On the other hand, in most of the XNgY cases, Ng forms an electron-shared covalent bond with X while interacting electrostatically with Y representing itself as [XNg]+Y−. Nevertheless, in some of the rare cases like NCNgNSi, both the C-Ng and Ng-N bonds can be represented as electron-shared covalent bonds. On the other hand, a cage host is an excellent moiety to examine the limits that can be pushed to attain bonding between two Ng atoms (even for He) at high pressure. The confinement effect by a small cage-like B12N12 can even induce some covalent interaction within two He atoms in the He2@B12N12 complex.

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Section: Introductionmentioning

confidence: 99%

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

et al. 2019

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“…In any case, their spectral features will be computed via quartic force fields (QFFs) which are fourth-order Taylor series expansions of the internuclear Hamiltonian. Their utilization defined with accurate electronic structure methods have previously produced anharmonic fundamental vibrational frequencies to within 0.70% error as well as B and C rotational constants to within 0.12% error of gas phase experiment (Huang et al, 2011;Fortenberry et al, 2012a, Fortenberry et al, 2012bZhao et al, 2014;Morgan and Fortenberry, 2015;Theis and Fortenberry, 2016;Bizzocchi et al, 2017;Kitchens and Fortenberry, 2016;Fortenberry and Francisco, 2017;Fuente et al, 2017;Wagner et al, 2018;Fortenberry and Lee, 2019;Gardner et al, 2021). The accuracy of such methods has led to the first interstellar observation of HOCO + in the ] 5 1 state (Bizzocchi et al, 2017) as well as the first laboratory observation of ArOH + (Wagner et al, 2018), both based on previously existing quantum chemical data produced in our group (Fortenberry et al, 2012b;Theis and Fortenberry, 2016).…”

Section: Introductionmentioning

confidence: 99%

Pathways to Detection of Strongly-Bound Inorganic Species: The Vibrational and Rotational Spectral Data of AlH2OH, HMgOH, AlH2NH2, and HMgNH2

Watrous

Davis

Fortenberry

2021

Front. Astron. Space Sci.

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Small, inorganic hydrides are likely hiding in plain sight, waiting to be detected toward various astronomical objects. AlH2OH can form in the gas phase via a downhill pathway, and the present, high-level quantum chemical study shows that this molecule exhibits bright infrared features for anharmonic fundamentals in regions above and below that associated with polycyclic aromatic hydrocarbons. AlH2OH along with HMgOH, HMgNH2, and AlH2NH2 are also polar with AlH2OH having a 1.22 D dipole moment. AlH2OH and likely HMgOH have nearly unhindered motion of the hydroxyl group but are still strongly bonded. This could assist in gas phase synthesis, where aluminum oxide and magnesium oxide minerals likely begin their formation stages with AlH2OH and HMgOH. This work provides the spectral data necessary to classify these molecules such that observations as to the buildup of nanoclusters from small molecules can possibly be confirmed.

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“…After that, many scientists devoted themselves to noble gas chemistry, and various new Ng compounds were reported from both experimental and theoretical studies. [2][3][4][5] Among them, actinide-Ng complexes, CUO(Ar) 4-n (Ng) n (Ng = Kr-Xe, n = 1-4), were first reported by Andrews et al in 2002. 6 During the synthesis of CUO by laser ablation of U and CO in Ng matrices, it was found that the vibrational spectrum of CUO in an Ar matrix was different from that in a Ne matrix, with the spectral shift from Ne to Ar being much larger than the normal "matrix shift".…”

Section: Introductionmentioning

confidence: 99%