A DFT study on the vibrational spectroscopy of protoporphyrin IX

F. Billes, Balázs Várady

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Infrared and Raman spectra of protoporphyrin IX were recorded. DFT quantum chemical calculations were performed. Optimised molecular geometry, electric charge distribution, vibrational force constants were computed. The normal coordinate analysis and the scaling of the force constants yielded all the necessary data for the simulation of the infrared and Raman spectra and the potential energy distribution calculations. The result was the interpretation of all vibrational modes of the molecule. Conclusions were drawn from the difficulties arisen during the assignment of the vibrational spectra of such large molecules.

Original languageEnglish
Pages (from-to)729-734
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume70
Issue number4
DOIs
Publication statusPublished - Sep 2008

Fingerprint

Vibrational spectroscopy
Discrete Fourier transforms
Raman scattering
infrared spectra
Raman spectra
Infrared radiation
Electric charge
Molecules
Charge distribution
Vibrational spectra
electric charge
Potential energy
vibrational spectra
charge distribution
spectroscopy
molecules
vibration mode
energy distribution
potential energy
scaling

Keywords

  • Molecular geometry
  • Normal coordinate analysis
  • Protoporphyrin IX
  • Quantum chemistry
  • Spectrum simulation
  • Vibrational spectra

ASJC Scopus subject areas

  • Spectroscopy

Cite this

A DFT study on the vibrational spectroscopy of protoporphyrin IX. / Billes, F.; Várady, Balázs.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 70, No. 4, 09.2008, p. 729-734.

Research output: Contribution to journalArticle

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