About: Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach     Goto   Sponge   NotDistinct   Permalink

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  • The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H center dot center dot center dot O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.
  • The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H center dot center dot center dot O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. (en)
Title
  • Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach
  • Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach (en)
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  • Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach
  • Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach (en)
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  • RIV/00216208:11310/13:10159140!RIV14-MSM-11310___
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  • 114007
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  • RIV/00216208:11310/13:10159140
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  • HOMO-LUMO energy gap; VEDA; NBO; DFT; vibrational spectra (en)
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  • NL - Nizozemsko
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  • [71047AB52162]
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  • Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
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  • 115
http://linked.open...iv/tvurceVysledku
  • Joe, I. Hubert
  • Němec, Ivan
  • Jothy, V. Bena
  • Sajan, D.
  • Suresh, D. M.
  • Amalanathan, M.
  • Sebastian, S.
http://linked.open...ain/vavai/riv/wos
  • 000324152700075
issn
  • 1386-1425
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  • 10.1016/j.saa.2013.06.077
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  • 11310
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