Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon

Ward, Timothy B.; Carnegie, P. D.; Duncan, M. A.

doi:10.1016/j.cplett.2016.04.065

Cited by 14 publications

(7 citation statements)

References 49 publications

(147 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The V a −V m bond avoids the bonding of V m with V c and V d , originating the open structure at the bottom and the low coordination, nine, for the V l atom. Similar results were found by Gutsev et al 54 for V 13 . By means of molecular dynamics, 55 or the PBE method, 56 distorted icosahedrons were found for V 13 .…”

Section: σ Gmentioning

confidence: 99%

“…Similar results were found by Gutsev et al 54 for V 13 . By means of molecular dynamics, 55 or the PBE method, 56 distorted icosahedrons were found for V 13 .…”

Section: σ Gmentioning

confidence: 99%

“…Moreover, lately it has been possible to study the absorption of molecules (water, benzene, ammonia, etc.) on the surface of small TM clusters. − Characterization of these metal–ligand systems is usually done by infrared spectroscopic (IR) and anion photoelectron spectroscopy tools. − For example, vanadium cluster ions with one, two, or three adsorbed water molecules, V n + (H 2 O) m ≤3 , were obtained and characterized with mass spectrometry and infrared photodissociation spectroscopy, in the region of the bending mode of water . It was observed that such a mode presents a small blue shift for the small clusters that gradually changes over to a small red shift for the large vanadium particles.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems

2017

View full text Add to dashboard Cite

Water adsorption on small vanadium clusters, V n –H2O and V n +–H2O, n ≤ 13, is crucial to understanding the details of the metal-solvation process, very difficult to determine experimentally. Therefore, by means of density functional theory, BPW91-D2 all-electron calculations with dispersion corrections, the low-lying states of V n and V n + are studied in this work, where dimer motifs, acting as basic building blocks, give origin to distorted structures. The results for V n and V n + are consistent with experimental determinations for ionization energies (IE), dissociation energies, and IR spectra. We found that multiple isomers are involved in the spectrum of some V n + ions and that the IEs are reduced by water attachment in V n –H2O. By means of metal–oxygen bonding, V–O, water adsorption is done on atop sites of the V n + cations. This is confirmed by the results of vibrational analysis, which are in agreement with reported experimental findings, revealing small blue and red shifts of the bending frequency of the adsorbed water molecule. In neutral V n –H2O, hydrogen bonding also contributes. Notably, in V5–H2O, the metal atom lies in between the O and H atoms, forming agostic bonds, producing activation of the O–H bond: V n clusters show some catalytic behavior in their interaction with water molecules.

show abstract

Section: σ Gmentioning

confidence: 99%

“…Similar results were found by Gutsev et al 54 for V 13 . By means of molecular dynamics, 55 or the PBE method, 56 distorted icosahedrons were found for V 13 .…”

Section: σ Gmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems

2017

View full text Add to dashboard Cite

show abstract

“…Our group has an extended history in studying these systems [34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51]. Infrared action spectroscopy, coupled with quantum chemical calculations, is a powerful technique used to investigate the structures of gas-phase molecular complexes, [52][53][54][55][56][57][58][59][60] in particular hydrated metal ions [61][62][63][64][65][66][67][68][69]. We recently published a study investigating hydrated zinc monomer ions Zn + (H 2 O) n with up to 35 water molecules, [70] where we found evidence for surface solvation of Zn + , which was previously established by Duncan and co-workers for n ≤ 4 [71].…”

Section: Introductionmentioning

confidence: 99%

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

Cunningham

Taxer

Heller

et al. 2021

IJMS

View full text Add to dashboard Cite

Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to lie lower in energy than structures adopting symmetric solvation to both Zn atoms. Combining experiment and theory, the spectra show that water molecules preferentially bind to one Zn atom, adopting water binding motifs similar to the Zn+(H2O)n complexes studied previously. A lower coordination number of 2 was observed for Zn2+(H2O)3, evident from the highly red-shifted band in the hydrogen bonding region. Photodissociation leading to loss of a neutral Zn atom was observed only for n = 3, attributed to a particularly low calculated Zn binding energy for this cluster size.

show abstract

“…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

View full text Add to dashboard Cite

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.

show abstract

Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon

Cited by 14 publications

References 49 publications

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

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

Contact Info

Product

Resources

About

Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon

Cited by 14 publications

References 49 publications

Structural and Electronic Properties of Hydrated VnH2O and Vn+H2O, n ≤ 13, Systems

Structural and Electronic Properties of Hydrated VnH2O and Vn+H2O, n ≤ 13, Systems

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

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

Contact Info

Product

Resources

About

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems

Structural and Electronic Properties of Hydrated V_nH₂O and V_n⁺H₂O, n ≤ 13, Systems