Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: Struct Chem

Search In Journal Title:

Abbravation: Structural Chemistry

Search In Journal Abbravation:

Publisher

Springer US

Search In Publisher:

DOI

10.1007/s12662-010-0117-0

Search In DOI:

ISSN

1572-9001

Search In ISSN:
Search In Title Of Papers:

Equilibrium structure and spectroscopic constants

Authors: Natalja Vogt Jean Demaison Heinz Dieter Rudolph
Publish Date: 2010/12/25
Volume: 22, Issue: 2, Pages: 337-343
PDF Link

Abstract

The quadratic cubic and semidiagonal quartic force fields of maleic anhydride have been calculated at the MP2 level of theory employing the ccpVTZ basis set The spectroscopic constants derived from the force field are in excellent agreement with the corresponding experimental values The semiexperimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational corrections calculated from the cubic force field This semiexperimental equilibrium structure is in excellent agreement with the ab initio structures computed at the CCSDT level of theory and it is closer to the ab initio structure than the purely experimental or empirical structures r 0 r m 1 and r m 2 obtained by microwave spectroscopy as well as the equilibrium structure derived from gasphase electron diffraction data

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. Inverse problem in XANES theory
  2. Crystal structure and fluorescence of a new 2D layered cadmium(II) malate coordination polymer
  3. Preface
  4. Crystal structure of ammonium pentachloroaquaruthenate(III) (NH 4 ) 2 [Ru(H 2 O)Cl 5 ]
  5. Crystal structure, IR-LD spectroscopic, theoretical and vibrational analysis of valinamide ester amide of squaric acid diethyl ester
  6. Conformational composition of meta - and ortho -fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy
  7. Structure of the surface layer of mercury and adhesion of Langmuir monolayers on it
  8. Microwave spectrum, centrifugal perturbation, dipole moment, and conformation of 5-methyl-1,3-dioxane
  9. Tryptammonium (2 S ,3 S )-hydrogentartrate monohydrate [Struct Chem (2008) 19:147–154]: redetermination at 110 K and re-refinement against room temperature data
  10. Structural aspects of some organoselenium compounds
  11. Diastereoselective reaction of 1,3-dihydroxy calixarene with acylisocyanates: new and easy approach for preparing inherently chiral calyx[4]arenes
  12. An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine
  13. Structural thermodynamic characteristics and intermolecular interactions in aqueous solutions of hexamethylphosphorotriamide
  14. What is a chemical substance and how is it formed?
  15. Crystal And Molecular Structure of Zinc DI-(4-Chlorphenylthioacetate) Dihydrate
  16. Structural analysis and biomedical potential of novel salicyloyloxy estrane derivatives synthesized by microwave irradiation
  17. Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO 2 sequestration catalysed by sterically hindered amines
  18. 3D comparative structural study of 6-hydroxy-4-methyl-5,7-dinitrocoumarin using experimental and theoretical approaches
  19. Computational studies on tetrazole derivatives as potential high energy materials
  20. Crystal structure of a two-dimensional Co(II) coordination polymer: [Co(μ-PP) 2 (SCN) 2 ] n [PP = 2-(pyridine-3-yloxy)pyrazine]
  21. Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic–inorganic hybrid material
  22. Method for evaluating the probability of structural isomer-isomer transformations with large numbers of quasidegenerations of the energy levels of the interactant subsystems
  23. Electronic properties of thienylene vinylene oligomers: synthesis and theoretical study
  24. Structural characterization of dichloridobis( N,N’ -dimethylthiourea- S )cadmium(II)
  25. Theoretical studies on the proton-transfer reactions in propylene and pentadiene derivatives
  26. Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships
  27. Paradigms and paradoxes: the aromaticity of 6:6 fused carbocycles and heterocycles as an extension of a study of indane and indene derivatives
  28. Refinement of LiFe 5 O 8 crystal structure
  29. Geometrical and energetical aspects of structure of 3,6-di- tert -butyl- o- benzoquinones
  30. Computational DFT studies on a series of toluene derivatives as potential high energy density compounds
  31. Cyclosulfurization of C 60 and C 70 fullerenes: a DFT study
  32. The annular tautomerism of imidazoles and pyrazoles: The possible existence of nonaromatic forms
  33. Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes
  34. Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes
  35. Crystal Structure of Iridium(III) trans -Trifluoroacetylacetonate
  36. DFT study of α-maltose: influence of hydroxyl orientations on the glycosidic bond
  37. Study of the properties and structure of nanosize membranes for acousto-optic devices
  38. Crystal structure of three solvated Alpinumisoflavones
  39. Lanthanide contraction effect on the crystal structures of 2D lanthanide coordination polymers based on 2-(trifluoromethyl)-1 H -imidazole-4,5-dicarboxylic acid
  40. In silico modeling of functionalized graphene oxide-metal cluster conjugates as Raman probe: Raman activity of pyridine
  41. Chemistry, commentary and community: Discussion of “The NaDyBr 4 complex: its molecular structure and thermodynamic properties” by Varga and Hargittai
  42. Micellar synthesis and characterization of ultradispersed powders of ammonium nitrate
  43. Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH 3 OH systems (M = Li, Na, K)
  44. The product of thermobaric treatment of Pt 0.25 Os 0.75
  45. ZnO porous structures synthesized by CTAB-assisted hydrothermal process
  46. Syntheses, Crystal Structures, and Magnetic Properties of Carboxylate-Bridged Copper(II) Complexes with Bis(2-Pyridylmethyl)Amino Acids
  47. A molecule on the surface or inside a spherical nanoparticle: the computation of the interaction energy in terms of the dielectric continuum model
  48. Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s -triazoles or thiadiazoles?
  49. Interplay of thermochemistry and Structural Chemistry , the journal (volume 17, 2006) and the discipline
  50. Syntheses and crystal structures of triorganotin(IV) complexes based on mixed ligands of 2,4,5-trifluoro-3-methoxybenzoic acid and 4,4′-bipy
  51. Restoring rotational invariance of Löwdin populations
  52. Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides
  53. Molecular structure and conformational properties of N -cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations
Search Result: