Vibrational spectra and structural parameters of some XNCO and XOCN (X=H, F, Cl, Br) molecules

Durig, J. R.; Zhou, Xiaohua; Durig, Nicole E.; Nguyen, Diepngan; Durig, D. T.

doi:10.1016/j.molstruc.2008.05.059

Cited by 11 publications

(4 citation statements)

References 44 publications

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“…results are provided in order to compare with the respective data for the different adsorbates considered. Bond distances and angles agree reasonably well with those reported from calculations using different levels of theory [20,21]. In particular, the loss of linearity of the OCN backbone in the structures of both acids is well reproduced.…”

Section: Voltammetric Experimentssupporting

confidence: 81%

See 1 more Smart Citation

DFT and spectroelectrochemical study of cyanate adsorption on gold single crystal electrodes in neutral medium

Cheuquepán

Orts

Rodes

et al. 2017

Journal of Electroanalytical Chemistry

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The adsorption of cyanate anions at Au(111) and Au(100) single crystal electrodes has been studied spectroelectrochemically in neutral solutions. Potential-dependent in situ InfraRed Reflection Absorption spectra obtained below the onset of cyanate oxidation were compared with previously published data and analyzed on the basis of periodical Density Functional Theory (DFT) calculations. The calculated adsorption energies for cyanate and related species suggest that cyanic and isocyanic acid adsorb weakly at the studied gold surfaces and, thus, seems not to be at the origin of any of the adsorbate bands in the experimental infrared spectra collected in the cyanatecontaining solutions. The latter features can be clearly ascribed to the asymmetric OCN stretching of N-bonded cyanate species. The observation of absorption bands in a wide spectral region, including features above 2200 cm -1 , agrees with the coexistence of N-bonded cyanate species with different adsorption sites and tilting angles. DFT calculations have revealed that although these adspecies can have significantly different frequencies, their adsorption energies are rather close. In addition, the existence of collective in-phase vibrations at relatively high cyanate coverages also contributes to the widening of the absorption bands.

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Section: Voltammetric Experimentssupporting

confidence: 81%

“…Some theoretical studies of the vibrational spectrum of isocyanic acid in the gas phase have been reported by the groups of Durig [21], Lowenthal [22] and Teles [23]. Zabardasti et al [24] studied the microsolvation of isocyanic acid with water (1 to 4 molecules) using perturbation theory (MP2) and Density Functional Theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

DFT and spectroelectrochemical study of cyanate adsorption on gold single crystal electrodes in neutral medium

Cheuquepán

Orts

Rodes

et al. 2017

Journal of Electroanalytical Chemistry

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“…Molecules containing peptide-like bonds have been detected across multiple environments in the interstellar medium, increasing the need to fully understand their chemistry and their role in forming larger prebiotic molecules . There exist intensive theoretical and experimental studies aimed at determining the PESs of tetra atomic isomers of the biogenic [H, C, N, O] system. ,− However, in spite of various reports − considering the PES of these tetra atomic isomers, there is not yet a comprehensive, coherent study providing a unified PES.…”

Section: Introductionmentioning

confidence: 99%

Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System

Arab

Nazari

Illas

2023

J. Chem. Theory Comput.

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Recognition of different structural patterns in different potential energy surface regions, such as in isomerizing quasilinear tetra atomic molecules, is important for understanding the details of underlying physics and chemistry. In this respect, using three variants of artificial neural networks (ANNs), we investigated the six-dimensional (6-D) singlet potential energy surfaces (PES) of tetra atomic isomers of the biogenic [H, C, N, O] system. At first, we constructed a separate ANN potential for each of the studied isomers. In the next step, a comparative assessment of the separate ANN models led to the setting up of a unified 6-D singlet PES equally and accurately describing all studied isomers. The constructed unified model yields relative energies comparable to those obtained either from the gold standard CCSD(T) method or from separate ANNs for each of the studied isomers. The accuracy of the unified singlet PES is on the order of 10 −4 Hartrees (0.1 kcal/mol). The developed PES in this work captures the main features of nonlinear and quasilinear tetra atomic isomers of this biogenic system.

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“…In spite of so many implications of both anions, there is not an abundance of theoretical studies, but special mention must be made of the interesting study of IR spectroscopy and quantum chemistry of bicarbonate–water clusters, and those of refs. − Thus, whereas previous works on cyanate and bicarbonate deal with specific aspects of these ions in some of the contexts introduced above, we present here a theoretical and experimental comprehensive study of these anions focusing on three main fields: Isolated ions and hydrates with one to four water molecules; these species are very interesting, as they adopt several structures with different properties, and constitute an initial step to dilution; also, ionic ices formed by sudden freezing of droplets of OCN – and HCO 3 – solutions, which can be taken as models for astrophysical systems. Solid state crystals and water solutions of neutral salts with Na + and K + cations; the crystals present quite different structures depending on the cation, which are reflected in their IR spectra and in their calculated properties. Cyanate to bicarbonate conversion reaction; this process takes place slowly at room temperature, and can be followed by IR spectroscopy. A comparison of the corresponding spectra can be valuable to guide a possible search for bicarbonate in astrophysical media. …”

Section: Introductionmentioning

confidence: 99%

The Structure and Spectroscopy of Cyanate and Bicarbonate Ions. Astrophysical Implications

et al. 2013

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Cyanate and bicarbonate are two ions that play active roles in many fields of physics and chemistry, including biological sciences and astrochemistry. We present here a comprehensive study of these species covering a range of phases and methodologies. We have performed theoretical calculations on the isolated ions and their hydrates with one to four water molecules, and in clusters with 15 water molecules. The predicted infrared spectra are compared with observed spectra from experiments where liquid droplets of their solutions are frozen at 14 K on a substrate, to mimic some astrophysical conditions. Crystals of cyanate and bicarbonate sodium and potassium salts are also studied experimental and theoretically. As well, the spontaneous decomposition of cyanate into bicarbonate is documented from the spectra of an aged solution. Finally, the possible astrophysical observation of bicarbonate in watercontaining particles is discussed.

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Vibrational spectra and structural parameters of some XNCO and XOCN (X=H, F, Cl, Br) molecules

Cited by 11 publications

References 44 publications

DFT and spectroelectrochemical study of cyanate adsorption on gold single crystal electrodes in neutral medium

DFT and spectroelectrochemical study of cyanate adsorption on gold single crystal electrodes in neutral medium

Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System

The Structure and Spectroscopy of Cyanate and Bicarbonate Ions. Astrophysical Implications

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