Scaled DFT force constants and vibrational spectrum of cyclopropylamine


Ozisik H., Kantarci Z.

SPECTROSCOPY LETTERS, vol.38, pp.505-519, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38
  • Publication Date: 2005
  • Doi Number: 10.1081/sl-200062926
  • Title of Journal : SPECTROSCOPY LETTERS
  • Page Numbers: pp.505-519

Abstract

The molecular structure and harmonic vibrational frequencies of cyclopropylamine have been calculated using the B3LYP density functional method with the 6-31G(2d,2p) basis set. The scaled DFT force field gives very good reproduction of the experimental vibrational frequencies. Several of the vibrational fundamental modes assigned previously are reassigned on the basis of the B3LYP/6-31G( 2d, 2p) method and the scaled force field calculations. The optimized scaling factors were used to scale the B3LYP/6-31G( 2d, 2p) force field of cyclopropane and cyclopropylamine (-ND2) molecules.