Simulation of reduced IR-LD spectra of p-substituted nitrobenzene derivatives by the SQM force field method

F. Jurányi, G. Keresztury

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Infrared linear dichroism (IR-LD) measurements and ab initio and density functional (DFT) frequency and intensity calculations were performed on p-X- nitrobenzenes (X = F, Cl, Br, CH3 and CHO). Simulation of the reduced IR-LD spectra using DFT (B3LYP/6-311G**) calculated band parameters led to excellent agreement between theory and experiment.

Original languageEnglish
Pages (from-to)443-447
Number of pages5
JournalJournal of Molecular Structure
Volume482-483
DOIs
Publication statusPublished - May 25 1999

Fingerprint

Nitrobenzenes
nitrobenzenes
Dichroism
field theory (physics)
dichroism
Infrared radiation
Derivatives
simulation
Experiments
nitrobenzene

Keywords

  • DFT
  • Dichroism
  • Polarized IR spectra
  • Transition moments

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Simulation of reduced IR-LD spectra of p-substituted nitrobenzene derivatives by the SQM force field method. / Jurányi, F.; Keresztury, G.

In: Journal of Molecular Structure, Vol. 482-483, 25.05.1999, p. 443-447.

Research output: Contribution to journalArticle

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