Structure of ions [ZnNCR]+ and [Zn(NCR)2]+ (R = H, CH3) in the gas phase

Palii, Sergiu P.; Raevskii, N. I.; Zagorevskii, D. V.; Indrichan, K. M.; Borisov, Yurii A.; Gérbéléu, N. V.; Nekrasov, Yurii S.; Nekrasov, Yu. S.; Timofeev, O. S.; Gren, A. I.

doi:10.1002/oms.1210260905

Cited by 4 publications

(4 citation statements)

References 17 publications

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“…Our results on the stability order of [Zn,N,C,H] + ions are in good agreement with the previous study by Palii et al 24 However, our calculations predict a higher stabilization + isomers. First, the agreement among the results obtained at different levels of theory is rather good.…”

Section: Energeticssupporting

confidence: 93%

“…21,22 Concerning [C,H,N,Zn] compounds, the only theoretical work, to date, has been a Modified Neglect of Diatomic Overlap (MNDO) study on the structures of [ZnNCH] + ions. 24 However, the neutral analogous were not investigated. It should be noted in this point that there are also two theoretical works devoted to determine the molecular and electronic structures of zinc carbenes and their positive and dipositive ions.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Largo

Vega-Vega

Barrientos

2015

The Journal of Chemical Physics

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The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules.

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Section: Energeticssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Largo

Vega-Vega

Barrientos

2015

The Journal of Chemical Physics

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“…[1][2][3][4][5][6][7][8][9][10][11][12] The CN moiety is one of the most interesting ligands in organometallic chemistry, and metal cyanide complexes play important roles in biochemistry, catalysis, and even astrophysics. 8,13,14 The cyanide group has a quasi-isotropic charge distribution, and certain metal M-CN species ͑M = Na and K͒ are polytopic systems, where the M + ion orbits the CN − ligand, while others have a linear cyanide or isocyanide geometry.…”

Section: Introductionmentioning

confidence: 99%

“…16 In contrast, few investigations have been carried out for the hydrides of the metal cyanides, although studies of the halogenated analogs such as HZnCl have been conducted. 17,18 The only work to date has been a theoretical study by Palii et al, 12 who examined the structures of pro-a͒ Electronic mail: lziurys@as.arizona.edu.…”

Section: Introductionmentioning

confidence: 99%

Fourier transform microwave spectroscopy of HZnCN(X Σ1+) and ZnCN(X Σ2+)

Sun

Apponi

Ziurys

2009

The Journal of Chemical Physics

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The pure rotational spectrum of HZnCN in its X (1)Sigma(+) electronic state has been recorded using pulsed Fourier transform microwave (FTMW) techniques in the frequency range 7-39 GHz-the first spectroscopic study of this species in the gas phase. The FTMW spectrum of ZnCN(X (2)Sigma(+)) has been measured as well. A new FTMW spectrometer with an angled beam and simplified electronics, based on a cryopump, was employed for these experiments. The molecules were created in a dc discharge from a gas mixture of Zn(CH(3))(2) and cyanogen (1% D(2) for the deuterated analogs), diluted with argon, that was expanded supersonically from a pulsed nozzle. Seven isotopologues of HZnCN arising from zinc, deuterium, and (13)C substitutions were studied; for every species, between three and five rotational transitions were recorded, each consisting of numerous hyperfine components arising from nitrogen, and in certain cases, deuterium, and 67-zinc nuclear spins. Four transitions of ZnCN were measured. From these data, rotational, nuclear spin-rotation, and quadrupole coupling constants have been determined for HZnCN, as well as rotational, and magnetic and quadrupole hyperfine parameters for the ZnCN radical. The bond lengths determined for HZnCN are r(H-Zn)=1.495 A, r(Zn-C)=1.897 A, and r(C-N)=1.146 A, while those for ZnCN are r(Zn-C)=1.950 A and r(C-N)=1.142 A. The zinc-carbon bond length thus shortens with the addition of the H atom. The nitrogen quadrupole coupling constant eqQ was found to be virtually identical in both cyanide species (-5.089 and -4.931 MHz), suggesting that the electric field gradient across the N nucleus is not influenced by the H atom. The quadrupole constant for the (67)Zn nucleus in H(67)ZnCN is unusually large relative to that in (67)ZnF (-104.578 versus -60 MHz), evidence that the bonding in the cyanide has more covalent character than in the fluoride. This study additionally suggests that hydrides of other metal cyanide species are likely candidates for high resolution spectroscopic investigations.

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Mass Spectrometry of Organozinc Compounds

Palii

Zagorevskii

2006

Patai's Chemistry of Functional Groups

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Introduction Mass Spectrometry of Organozinc Compounds Dialkylzinc and Dihaloalkylzinc Compounds Other Organozinc Compounds with the General Formula Zn R 2 Miscellaneous Complexes Containing a Zn  C Bond Organozinc Ion Structure and Energetics Energetics and Photodissociation Studies Gas Phase Ion/Molecule Reactions In silico Studies of Organozinc Ion Structures Other Studies Involving Mass Spectrometry Mass Spectrometric Investigation of Pyrolysis of Zinc‐Containing Species Monitoring of Organometallic Vapor Phase Epitaxy by Mass Spectrometry Conclusions

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Structure of ions [ZnNCR]⁺ and [Zn(NCR)₂]⁺ (R = H, CH₃) in the gas phase

Cited by 4 publications

References 17 publications

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Fourier transform microwave spectroscopy of HZnCN(X Σ1+) and ZnCN(X Σ2+)

Mass Spectrometry of Organozinc Compounds

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