scholarly journals Anharmonic Vibrational Frequencies of Water Borane and Associated Molecules

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7348
Author(s):  
Brent R. Westbrook ◽  
Ryan C. Fortenberry
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Hydrogen Generation ◽  
Vibrational Frequencies ◽  
Rotational Spectroscopy ◽  
Vibrational Modes ◽  
Theoretical Predictions ◽  
Borinic Acid

Water borane (BH3OH2) and borinic acid (BH2OH) have been proposed as intermediates along the pathway of hydrogen generation from simple reactants: water and borane. However, the vibrational spectra for neither water borane nor borinic acid has been investigaged experimentally due to the difficulty of isolating them in the gas phase, making accurate quantum chemical predictions for such properties the most viable means of their determination. This work presents theoretical predictions of the full rotational and fundamental vibrational spectra of these two potentially application-rich molecules using quartic force fields at the CCSD(T)-F12b/cc-pCVTZ-F12 level with additional corrections included for the effects of scalar relativity. This computational scheme is further benchmarked against the available gas-phase experimental data for the related borane and HBO molecules. The differences are found to be within 3 cm−1 for the fundamental vibrational frequencies and as close as 15 MHz in the B0 and C0 principal rotational constants. Both BH2OH and BH3OH2 have multiple vibrational modes with intensities greater than 100 km mol−1, namely ν2 and ν4 in BH2OH, and ν1, ν3, ν4, ν9, and ν13 in BH3OH2. Finally, BH3OH2 has a large dipole moment of 4.24 D, which should enable it to be observable by rotational spectroscopy, as well.

A Theoretical Study Of The Energetics And Vibrational Spectra Of Oxygenated (100) Diamond Surfaces

1995 ◽  
Vol 416 ◽  
Author(s):  
S. Skokov ◽  
B. Weiner ◽  
M. Frenklach
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Local Environment ◽  
Hydroxyl Groups ◽  
Vibrational Modes ◽  
Diamond Surfaces ◽  
Molecular Dynamics Calculations

ABSTRACTStatic quantum ab initio and quantum semiempirical molecular dynamics calculations were employed to study reconstructions of (100) diamond surfaces in presence of hydrogen and oxygen. The results indicate that the energetically most favorable structures of oxygenated surfaces are those with chemisorbed hydroxyl groups. It was found that hydrogen bonds are formed among chemisorbed oxygenated species. The formation of these hydrogen bonds is shown to be an important factor in stabilization of adlayers. A number of important vibrational modes characteristic of oxygenated diamond surfaces were identified. The analysis of surface vibrational spectra demonstrates the influence of the local environment on the position of vibrational modes and can be useful for interpretation of experimental data.

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

2014 ◽  
Vol 5 (3) ◽  
pp. 534-540 ◽  
Author(s):  
Cristina Puzzarini ◽  
Malgorzata Biczysko ◽  
Vincenzo Barone ◽  
Laura Largo ◽  
Isabel Peña ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Spectroscopy Study ◽  
Peptide Linkage

Realization of Detailed Kinetic Models for the Growth of II-VI Compounds: Adopting DFT Calculations and Experimental Evidences

1999 ◽  
Vol 584 ◽  
Author(s):  
Carlo Cavallotti ◽  
Valeria Bertani ◽  
Maurizio Masi ◽  
Sergio Carrà
Keyword(s):  
Experimental Data ◽  
Kinetic Theory ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Kinetic Scheme ◽  
Kinetic Constants ◽  
Surface Processes ◽  
Gas Phase Reactions ◽  
Elementary Reactions ◽  
Kinetics Of

AbstractThe kinetics of deposition of CdTe, ZnS and ZnSe films was studied. An overall microkinetically reversible kinetic scheme consisting of elementary reactions, comprehensive of gas phase and surface processes was developed. Kinetic constants of gas phase reactions were either found in the literature or determined through quantum chemistry methods. Kinetic constants of surface reactions were first guessed combining kinetic theory with quantum chemical calculations and then their values were refined to reproduce experimental data. The kinetics schemes so developed were tested through the simulation of deposition reactors. Measured growth rates and gas phase compositions were thus compared with those calculated. The major finding of this studies is that the growth of CdTe, ZnS and ZnSe can be represented adopting a surface kinetic scheme constituted essentially by the same fundamental steps.

Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene

2014 ◽  
Vol 16 (40) ◽  
pp. 22062-22072 ◽  
Author(s):  
M. A. Martin-Drumel ◽  
O. Pirali ◽  
C. Falvo ◽  
P. Parneix ◽  
A. Gamboa ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectra ◽  
Accurate Determination ◽  
Low Frequency ◽  
Low Energy ◽  
Vibrational Modes ◽  
Phase Spectra

Gas phase spectra of six bi-phenyl molecules are reported allowing an accurate determination of their active low-frequency vibrational modes.

scholarly journals Favipiravir Tautomerism: A Short Theoretical Report

2020 ◽  
Author(s):  
Liudmil Antonov
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Continuum Model ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Enol Form ◽  
Functional Theory ◽  
Theoretical Predictions ◽  
Polarizable Continuum ◽  
Good Agreement

There is no experimental data about the tautomerism of Favipiravir (T-705). Therefore its tautomeric state was predicted by using density functional theory in gas phase and in solution (toluene, acetonitrile and water). The solvent effect was described by means of the Polarizable Continuum Model. The results have shown that the enol form is strongly dominating in both gas phase and solution. In order to validate the theoretical predictions, 2-hydroxy pyridine and 2-hydroxy pyrazine were also included in the set of studied compounds. The available experimental data for their tautomerism are in very good agreement with the theoretical predictions, which validate the conclusions made for T-705.

scholarly journals Vibrational Spectra of Ozone (O3) Using Lie Algebraic Method

2018 ◽  
Vol 34 (4) ◽  
pp. 2208-2210
Author(s):  
J. Vijayasekhar
Keyword(s):  
Experimental Data ◽  
Lie Algebra ◽  
Vibrational Spectra ◽  
Algebraic Method ◽  
Hamiltonian Operator ◽  
Vibrational Frequencies

We have calculated the vibrational frequencies of Ozone (O3) upto second overtone using Hamiltonian operator which is based on the Lie algebra. The determined symmetric and antisymmetric fundamental vibrational frequencies by Lie algebraic method are compared with experimental data. It has been observed that results from the method reveal near to the exact, consistent with the experimental data.

scholarly journals Resonance Raman Spectra of Erythrocytes: Vibron Model

2018 ◽  
Vol 34 (5) ◽  
pp. 2671-2672
Author(s):  
J. Vijayasekhar
Keyword(s):  
Experimental Data ◽  
Theoretical Model ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Resonance Raman ◽  
Theoretical Method ◽  
Vibrational Modes ◽  
One Dimensional ◽  
Resonance Raman Spectra ◽  
The One

In this paper, vibrational spectra (infrared and Raman) of oxygenated and deoxynated functional erythrocytes are calculated using theoretical method “Vibron model” in the one-dimensional [U(2)] framework. The determined vibrational modes by Vibron model are compared with experimental data. It has been observed that results from the theoretical model reveal near to the exact, reliable with the experimental data.

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