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
Article

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

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.

Keywords

Density functional theoryalkyl amidesmolecular structure of alkyl amidestransition state searchpeptide models

Abbreviations used

HF

Hartree-Fock

DFT

density functional theory

LDF

local density functional

LSD

local spin density

NLF

nonlocal functional

ACM

adiabatic connection method

NMF

N-methyl formamide

DMF-N

N-dimethyl formamide

DMA-N

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