Journal of Chemical Sciences

, Volume 112, Issue 1, pp 35–42

Density functional studies of molecular structures of N-methyl formamide, N,N-dimethyl formamide, and N,N-dimethyl acetamide

  • V. Renugopalakrishnan
  • G. Madrid
  • G. Cuevas
  • A. T. Hagler

DOI: 10.1007/BF02704298

Cite this article as:
Renugopalakrishnan, V., Madrid, G., Cuevas, G. et al. J Chem Sci (2000) 112: 35. doi:10.1007/BF02704298


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.


Density functional theoryalkyl amidesmolecular structure of alkyl amidestransition state searchpeptide models

Abbreviations used




density functional theory


local density functional


local spin density


nonlocal functional


adiabatic connection method


N-methyl formamide


N-dimethyl formamide


N-dimethyl acetamide

Copyright information

© Indian Academy of Sciences 2000

Authors and Affiliations

  • V. Renugopalakrishnan
    • 1
  • G. Madrid
    • 2
  • G. Cuevas
    • 2
  • A. T. Hagler
    • 3
  1. 1.Harvard Medical SchoolChildren’s HospitalBostonUSA
  2. 2.Instituto de QuimicaUnivesidad Nacional Autonoma de MexicoMexico DFMexico
  3. 3.Biosym/MSI Inc.San DiegoUSA
  4. 4.Harvard Medical SchoolBostonUSA