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Title of Journal: J Struct Chem

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Abbravation: Journal of Structural Chemistry

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SP MAIK Nauka/Interperiodica

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DOI

10.1007/BF03287035

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1573-8779

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Theoretical study of the conformational structure

Authors: G V Baryshnikov B F Minaev V A Minaeva H Ågren
Publish Date: 2010/11/19
Volume: 51, Issue: 5, Pages: 817-823
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Abstract

The quantum chemical DFT method with the B3LYP hybrid functional in 6–31++Gdp and 6–311+Gdp basis sets is used to calculate the equilibrium geometric parameters of different conformations of 54oxo13thiazolidine2ylidenerhodanine and its substituted form ethyl–54oxo13thiazolidine2ylidenerhodanine3′acetic acid applied in the synthesis of indoline and some other sensitizing dyes for solar cells The thermodynamic parameters of four conformers and their synthesis reactions are calculated The effect of substituents on the thermodynamic stability of the studied isomers is shown

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  2. Crystal structure and fluorescence of a new 2D layered cadmium(II) malate coordination polymer
  3. Crystal structure of ammonium pentachloroaquaruthenate(III) (NH 4 ) 2 [Ru(H 2 O)Cl 5 ]
  4. Structure of the surface layer of mercury and adhesion of Langmuir monolayers on it
  5. Microwave spectrum, centrifugal perturbation, dipole moment, and conformation of 5-methyl-1,3-dioxane
  6. Structural thermodynamic characteristics and intermolecular interactions in aqueous solutions of hexamethylphosphorotriamide
  7. Crystal And Molecular Structure of Zinc DI-(4-Chlorphenylthioacetate) Dihydrate
  8. Crystal structure of a two-dimensional Co(II) coordination polymer: [Co(μ-PP) 2 (SCN) 2 ] n [PP = 2-(pyridine-3-yloxy)pyrazine]
  9. Method for evaluating the probability of structural isomer-isomer transformations with large numbers of quasidegenerations of the energy levels of the interactant subsystems
  10. Structural characterization of dichloridobis( N,N’ -dimethylthiourea- S )cadmium(II)
  11. Refinement of LiFe 5 O 8 crystal structure
  12. Crystal Structure of Iridium(III) trans -Trifluoroacetylacetonate
  13. Study of the properties and structure of nanosize membranes for acousto-optic devices
  14. Micellar synthesis and characterization of ultradispersed powders of ammonium nitrate
  15. Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH 3 OH systems (M = Li, Na, K)
  16. The product of thermobaric treatment of Pt 0.25 Os 0.75
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