STUDYING THE NATURE OF HYDROGEN BONDS  OF H-COMPLEXES OF PYRROLE DERIVATIVES  WITH ACETONE ACCORDING TO IR SPECTROSCOPY  DATA AND QUANTUM CHEMICAL CALCULATIONS

Formation of CO32- and HCO3- species without participation of the framework oxygen atoms upon chemisorption of CO2 in zeolite |Na12|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H2O or acid groups. A combined study by solid-state 13C MAS NMR, quantum chemical calculations, and in situ IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO3-. However, at a low surface coverage of physisorbed and acidic CO2, a significant fraction of the HCO3- was deprotonated and transformed into CO32-. We expect that similar chemisorption of CO2 would occur for low-silica zeolites and other basic silicates of interest for the capture of CO2 from gas mixtures.

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Structure of complexes in the H2SO4—2-pyrrolidone system as determined by IR-spectroscopy and quantum-chemical calculations

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793117010080 ◽

2017 ◽

Vol 11 (1) ◽

pp. 37-48 ◽

Cited By ~ 4

Author(s):

V. D. Maiorov ◽

I. S. Kislina ◽

E. G. Tarakanova

Keyword(s):

Ir Spectroscopy ◽

Quantum Chemical Calculations ◽

Quantum Chemical

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Intermediates of Carbon Monoxide Oxidation on Praseodymium Monoxide Molecules: Insights from Matrix-Isolation IR Spectroscopy and Quantum-Chemical Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c03607 ◽

2021 ◽

Author(s):

Zhen Pu ◽

Jianwei Qin ◽

Bingyun Ao ◽

Haopeng Dong ◽

Maobing Shuai ◽

...

Keyword(s):

Carbon Monoxide ◽

Ir Spectroscopy ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Matrix Isolation ◽

Carbon Monoxide Oxidation

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A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

Dalton Transactions ◽

10.1039/c5dt04827c ◽

2016 ◽

Vol 45 (12) ◽

pp. 5038-5044 ◽

Cited By ~ 4

Author(s):

Felix Brosi ◽

Tobias Schlöder ◽

Alexei Schmidt ◽

Helmut Beckers ◽

Sebastian Riedel

Keyword(s):

Ir Spectroscopy ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Matrix Isolation

Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.

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Binding of metal ions and water molecules to nucleic acid bases: the influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520619001999 ◽

2019 ◽

Vol 75 (3) ◽

pp. 301-309

Author(s):

Jelena M. Andrić ◽

Ivana M. Stanković ◽

Snežana D. Zarić

Keyword(s):

Nucleic Acid ◽

Hydrogen Bonds ◽

Nucleic Acids ◽

Metal Ions ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Metal Ion ◽

Water Molecules ◽

Nucleic Acid Bases ◽

Coordinated Water

The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.

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