Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields†
By A. Daniel Boese, Jan M. L. Martin. 2003
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Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine, and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97−1 exchange-correlation functional and a triple-ζ plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.
Subfields: Electrical and Electronic Engineering, Organic Chemistry, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/5f01303f8d424151e16260d7339922533a47feea
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Citations in the corpus
- Detection of Pesticides in Fruits by Surface-Enhanced Raman Spectroscopy Coupled with Gold Nanostructures (2013, methodology): “Band assignments were summarized in Table 1 based on other published data (Boese and Martin 2004; Fischer et al. 1997; Socrates 2004; Trotter 1977).”