These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole.
    Author: Sudha S, Karabacak M, Kurt M, Cinar M, Sundaraganesan N.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 15; 84(1):184-95. PubMed ID: 21981941.
    Abstract:
    In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of 2-ABD were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of 2-ABD in the ground-state have been calculated by using the density functional B3LYP method with 6-311++G(d,p) and 6-31G(d) as basis sets. The energy and oscillator strength were calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra.
    [Abstract] [Full Text] [Related] [New Search]