Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Elmoussaoui, Soumaya; Korek, Mahmoud

doi:10.1016/j.comptc.2015.06.015

Cited by 9 publications

(9 citation statements)

References 16 publications

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“…The lines were found to require both zinc and bromomethane. The strongest harmonic pattern yielded a rotational constant within ∼200 MHz of that predicted by theory 24 for ZnBr. The set of harmonic doublets lying highest in frequency in the pattern were assigned to 64 Zn 79 Br, the least massive isotopologue.…”

Section: Resultssupporting

confidence: 52%

“…This study demonstrates that ZnBr has a 2 Σ + ground state, as indicated by previous optical data and predicted by theory. 20,24 It therefore follows the pattern established from ZnF and ZnCl. 19,15 The equilibrium bond length, r e = 2.268 48(90) Å, however, is shorter than the best theoretical value of 2.341 Å.…”

Section: Discussionsupporting

confidence: 57%

“…The calculated values of the vibrational constants found in this work are ω e = 286 cm −1 and ω e x e = 1.04 cm −1 . In comparison, the best theoretical value 24 is ω e ≈ 267.2 cm −1 , roughly similar. The past experimental gas-phase measurement 20 of this parameter was ω e ≈ 319 cm −1 , closer to our value than the Raman estimate 21 of ω e ≈ 198 cm −1 .…”

Section: Discussionmentioning

confidence: 67%

“…19,15 The equilibrium bond length, r e = 2.268 48(90) Å, however, is shorter than the best theoretical value of 2.341 Å. 24 It is also significantly shorter than the Zn-Br bond length of 2.42(1) Å, derived from the ZnBr 2 crystal structure. 37 Bond lengths have been established for four other 3d diatomic bromides: ScBr (X 1 Σ), TiBr (X 4 Φ r ), CuBr (X 1 Σ), and NiBr (X 2 Π i ).…”

Section: Discussionmentioning

confidence: 84%

“…21 The disagreement between the matrix and gas phase vibrational values prompted computational studies of ZnBr by Bowmaker and Schwerdtfeger 22 and Liao et al; 23 these authors derived a fundamental vibrational frequency near ∼230 cm −1 , in disagreement with both experimental results. Very recently, further theoretical studies of ZnBr were performed using ab initio complete active space self-consistent field (CASSCF) methods by Elmoussaoui and Korek 24 and Elmoussaoui et al 25 These studies produced the most reliable theoretical parameters for zinc bromide to date, estimating ω e ∼ 267 cm −1 and r e ∼ 2.341 Å. Elmoussaoui and Korek 24 also established the presence of 19 low-lying doublet and quartet states for the radical. Despite the computational interest, however, no spectroscopic work has been further conducted for ZnBr.…”

Section: Introductionmentioning

confidence: 99%

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The pure rotational spectrum of the ZnBr radical (X2Σ+): Trends in the zinc halide series

Burton

Ziurys

2019

The Journal of Chemical Physics

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The pure rotational spectrum of ZnBr (X 2 Σ + ) has been recorded in the frequency range 259-310 GHz using millimeter-wave direct absorption techniques. This study is the first quantitative spectroscopic investigation of this free radical. ZnBr was synthesized in a DC discharge by the reaction of zinc vapor in argon with one of three reagents: BrCH 3 , Br 2 CH 2 , or Br 2 . Eight rotational transitions were measured for six isotopologues ( 64 Zn 79 Br, 64 Zn 81 Br, 66 Zn 79 Br, 66 Zn 81 Br, 68 Zn 79 Br, and 68 Zn 81 Br), all of which exhibited spin-rotation interactions. Furthermore, transitions originating in the v = 1 through 3 excited vibrational states were obtained for certain isotopologues. Five rotational transitions were also recorded for 67 Zn 79 Br, in which hyperfine splittings were observed arising from the 67 Zn nucleus (I = 5/2). The spectra were analyzed using a Hund's case (b βJ ) Hamiltonian, and rotational, spin-rotation, and 67 Zn magnetic hyperfine constants were determined. Equilibrium parameters were also derived for the 64 Zn 79 Br, 64 Zn 81 Br, 66 Zn 79 Br, and 66 Zn 81 Br isotopologues, including the vibrational constant, ω e = 286 cm −1 . The equilibrium bond length was derived to be r e = 2.268 48(90) Å. Analysis of the 67 Zn hyperfine parameters suggest a decrease in ionic character in ZnBr from the other known zinc halides, ZnF and ZnCl.

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Section: Resultssupporting

confidence: 52%

Section: Discussionsupporting

confidence: 57%

Section: Discussionmentioning

confidence: 67%

Section: Discussionmentioning

confidence: 84%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The pure rotational spectrum of the ZnBr radical (X2Σ+): Trends in the zinc halide series

Burton

Ziurys

2019

The Journal of Chemical Physics

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Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives

Zhao

et al. 2017

J Mol Model

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Apigenin is an important flavonoids due to its antidiabetic bioactivity. It was reported experimentally that the 7-substituent derivative of apigenin has higher biological activity than 4'- and 5-substituted derivatives while introducing sole carboxyalkyl group -(CH)COOH into the parent structure. Molecular docking studies indicated that the other two derivatives have lower binding affinities than the 7-substituent derivative (-7.52 kcal mol), which is considered to be a better inhibitor than the parent molecule. Almost all of the carbon atoms and oxygen atoms are coplaner for all three molecules in solution phase, however, all carboxyalkyl groups bend inside into the parent molecules in the active site, and the jagged geometries of the carbon chains are destroyed correspondingly. In addition, most of the electron densities of the chemical bonds for all molecules are decreased, especially the 7-substituent derivative. In contrast, most of the Laplacian values for three molecules are increased in the active site, which suggests that the charge densities at the bond critical point (bcp) are much more depleted than the solution phase. Dipole moments of derivatives are all increased in the active site, suggesting strong intermolecular interactions. After interacting with the S. cerevisiae α-glucosidase, only the 7-substituent derivative has the lowest energy gap ΔE , which indicates the lowest stability and the highest inhibition activity. Graphical abstract Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives.

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Electronic structure of the ZnCl molecule with rovibrational and ionicity studies of the ZnX (X=F, Cl, Br, I) compounds

Elmoussaoui

El-Kork

Korek

2016

Computational and Theoretical Chemistry

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Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Cited by 9 publications

References 16 publications

The pure rotational spectrum of the ZnBr radical (X2Σ+): Trends in the zinc halide series

The pure rotational spectrum of the ZnBr radical (X2Σ+): Trends in the zinc halide series

Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives

Electronic structure of the ZnCl molecule with rovibrational and ionicity studies of the ZnX (X=F, Cl, Br, I) compounds

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