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    • Keywords


      Density functional theory; alkyl amides; molecular structure of alkyl amides; transition state search; peptide models

    • Abstract


      Density functional theory was applied to the calculation of molecular structures of N-methyl formamide (NMF), N,N-dimethyl formamide (DMF), and N,N-dimethyl acetamide (DMA). DFT calculations on NMF, DMF, and DMA were performed using a combination of the local functional of Vosko, Wilk, and Nusair (VWN) with the nonlocal exchange functional of Becke and the nonlocal correlational functional of Lee, Yang, and Parr (BLYP). The adiabatic connection method (ACM) of Becke has also been used, for the first time, for the calculation of molecular structures of NMF, DMF, and DMA. The calculated molecular structures are in excellent agreement with the experimental geometries of NMF and DMA derived from gas-phase electron-diffraction studies. Sparse experimental data on the gas-phase geometry of DMF reported in the literature compares well with the DFT results on DMF. DFT emerges as a powerful method to calculate molecular structures.

    • Author Affiliations


      V Renugopalakrishnan1 G Madrid2 G Cuevas2 A T Hagler3 4

      1. Harvard Medical School, Children’s Hospital, 300 Longwood Avenue, Boston, MA - 02115, USA
      2. Instituto de Quimica, Univesidad Nacional Autonoma de Mexico, Mexico DF - CP 04510, Mexico
      3. Biosym/MSI Inc., 9685 Scranton Road, San Diego, CA - 92121, USA
      4. Harvard Medical School, 423 Brookline Avenue, PMB 334, Boston, MA - 02215, USA
    • Dates

  • Journal of Chemical Sciences | News

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