Matrix IR spectra and quantum-chemical calculations of the products of small nickel cluster interactions with water molecules

2010 ◽  
Vol 84 (12) ◽  
pp. 2082-2087 ◽  
Author(s):  
L. V. Serebrennikov ◽  
D. I. Dalvyatshin ◽  
A. V. Golovkin
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Water Molecules ◽  
Nickel Cluster ◽  
Matrix Ir Spectra

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

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.

Dihydronaphthalenone Carboxylates - Spectral Characteristics and Structure

1997 ◽  
Vol 52 (5) ◽  
pp. 457-461 ◽  
Author(s):  
Sn. Bakalova ◽  
A. Georgieva ◽  
P. Nikolov ◽  
E. Stanoeva
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Methyl Esters ◽  
Spectral Characteristics ◽  
Absorption Bands ◽  
Tautomeric Forms ◽  
Luminescence Characteristics

Abstract The absorption and luminescence characteristics of a group of newly synthesized methyl esters of 2-alkyl (p-substituted-aryl) -aminomethylene-3,4-dihydro-1(2 H)-naphthalenone-4-carboxylic acids have been investigated. The studied compounds may exist in three tautomeric forms. On the basis of comparison of their electronic spectra to those of similar substances, the observed substituent effect on the position of the UV-VIS absorption bands, the IR spectra and the results of PPP-SCF-CI quantum-chemical calculations it is concluded that the keto tautomer predominates in solution.

(Ph4P)2 [Be2F6]×2CH3CN: Synthesis, IR Spectra, Crystal Structure, and Quantum Chemical Calculations.

ChemInform ◽  
2007 ◽  
Vol 38 (35) ◽  
Author(s):  
Ralf Tonner ◽  
Gernot Frenking ◽  
Bernhard Neumueller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical
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