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Estimation of the 35Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets

  • Dmitry B. Shlyapnikov EMAIL logo and Valentin P. Feshin
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung A
From the journal Zeitschrift für Naturforschung A Volume 57 Issue 12

Received: 2002-7-19
Published Online: 2014-6-2
Published in Print: 2002-12-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Articles in the same Issue

  1. Scaling Relation For The Energy Levels Of A Hydrogen Atom At High Pressures
  2. The Explanation Of The Significant Differences In Antiferromagnetic Interactions Between Two Homologous Tetranuclear Copper(II) Complexes: A Theoretical Study
  3. The Studies of Geometrical Microstructure of Tetragonal Co2+-VO Centers in KNbO3 and KTaO3 Crystals from EPR Data
  4. Painlevé Integrability and Abundant Localized Structures of (2+1)-dimensional Higher Order Broer-Kaup System
  5. Structure of Rare-earth/Group-IIIA Chloride Complexes
  6. Interionic Force Model for Pentahalide Molecules and Higher Niobium-Based Halide Clusters
  7. Interaction between a Line Soliton and a Y-Periodic Soliton in the (2+1)-dimensional Nizhnik-Novikov-Veselov Equation
  8. On Superposed Couple-stress Fluids in Porous Medium in Hydromagnetics The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of - and -Oxalic Acid (COOH)2
  9. The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of α- and β-Oxalic Acid (COOH)2
  10. Infrared and NMR Spectra of Arylsulphonamides, 4-X-C6H4SO2NH2 and i-X, j-YC6H3SO2NH2 (X=H; CH3; C2H5; F; Cl; Br; I or NO2 and i-X, j-Y=2,3-(CH3)2; 2,4-(CH3)2; 2,5- (CH3)2; 2-CH3, 4-Cl; 2-CH3, 5-Cl; 3-CH3, 4-Cl; 2,4-Cl2 or 3,4-Cl2)
  11. Estimation of the 35Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets
  12. Nematic Behaviour of a Compound EBBA – A Compuational Analysis
  13. Large-Angle X-ray Scattering Investigation of the Structure of 2-Propanol–Water Mixtures
  14. Charge Transfer and Transport in Polymer-Fullerene Solar Cells
  15. The Thermal Conductivity of Molten KHF2
https://doi.org/10.1515/zna-2002-1211
Keywords for this article
Ab initio Calculations; p-orbital Populations;35Cl NQR Frequency; Chloro-containing Organic and Organometallic Molecules
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BY-NC-ND 3.0

Articles in the same Issue

  1. Scaling Relation For The Energy Levels Of A Hydrogen Atom At High Pressures
  2. The Explanation Of The Significant Differences In Antiferromagnetic Interactions Between Two Homologous Tetranuclear Copper(II) Complexes: A Theoretical Study
  3. The Studies of Geometrical Microstructure of Tetragonal Co2+-VO Centers in KNbO3 and KTaO3 Crystals from EPR Data
  4. Painlevé Integrability and Abundant Localized Structures of (2+1)-dimensional Higher Order Broer-Kaup System
  5. Structure of Rare-earth/Group-IIIA Chloride Complexes
  6. Interionic Force Model for Pentahalide Molecules and Higher Niobium-Based Halide Clusters
  7. Interaction between a Line Soliton and a Y-Periodic Soliton in the (2+1)-dimensional Nizhnik-Novikov-Veselov Equation
  8. On Superposed Couple-stress Fluids in Porous Medium in Hydromagnetics The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of - and -Oxalic Acid (COOH)2
  9. The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of α- and β-Oxalic Acid (COOH)2
  10. Infrared and NMR Spectra of Arylsulphonamides, 4-X-C6H4SO2NH2 and i-X, j-YC6H3SO2NH2 (X=H; CH3; C2H5; F; Cl; Br; I or NO2 and i-X, j-Y=2,3-(CH3)2; 2,4-(CH3)2; 2,5- (CH3)2; 2-CH3, 4-Cl; 2-CH3, 5-Cl; 3-CH3, 4-Cl; 2,4-Cl2 or 3,4-Cl2)
  11. Estimation of the 35Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets
  12. Nematic Behaviour of a Compound EBBA – A Compuational Analysis
  13. Large-Angle X-ray Scattering Investigation of the Structure of 2-Propanol–Water Mixtures
  14. Charge Transfer and Transport in Polymer-Fullerene Solar Cells
  15. The Thermal Conductivity of Molten KHF2
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