A Theoretical Study on New Acridine-Benzothiazolylamine Chromophores

Details A Theoretical Study on New Acridine-Benzothiazolylamine Chromophores A Theoretical Study on New Acridine-Benzothiazolylamine Chromophores

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..555a&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 555-555 (2007).

Physics

Vibrational And Rotational Structure, Infrared And Raman Spectra, Nuclear Resonance And Relaxation, Density-Functional Theory, Structure Determination With Nmr

Scientific paper

Geometric optimization, vibrational spectra, GIAO (gauge including atomic orbital) 13C NMR and 1H NMR chemical shift values for four new acridine-benzothiazolylamine chromophores (1-4) have been calculated by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-310(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of four new acridine-benzothiazolylamine chromophores (1-4) These compounds, thus providing useful support in the interpretation of experimental NMR data and IR data.

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