منابع مشابه
Vibrational analysis of the inelastic neutron ascattering spectra of electron donor–acceptor complexes. II. Tetracyanoethylene–perylene by electronic structure calculations
The vibrational spectra of the electron donor–acceptor complex, tetracyanoethylene–perylene were measured at 4 K by inelastic neutron scattering (INS) using the filter analyzer neutron spectrometer (FANS) and at 20 K using the TOSCA instrument. A direct comparison of the measured spectrum was made to density functional calculations using the B3LYP/6-31G** treatment for the isolated complex, the...
متن کاملElectronic band structure of tetracene-TCNQ and perylene-TCNQ compounds.
The relationship between the crystal structures, band structures, and electronic properties of acene-TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene-TCNQ and similar to it perylene-TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-fun...
متن کاملTD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
متن کاملSYNTHESIS AND ELECTRONIC ABSORPTION SPECTRA OF SOME METHOXY HALF-ANALOGUE OF MICHLER'S HYDROL BLUE
The present work comprises the synthesis of one series of diarylmethane dyes containing one or more terminal methoxy substituents together with a variable tertiary amino group. The electronic absorption spectra of the dyes have been determined. As the conjugation of the terminal nitrogen atom improves in the sequence NMez > Kairoline > Julolidine, a progressive hypsochromic shift is observed
متن کاملVibrational spectra of pilocarpine hydrochloride crystals
Pilocarpine is a natural substance with potential application in the treatment of several diseases. In this work Fourier Transform (FT)-Raman spectrum and the Fourier Transform infra red (FT-IR) spectrum of pilocarpine hydrochloride C11H17N2O2 .Cl − were investigated at 300 K. Vibrational wavenumber and wave vector have been predicted using density functional theory (B3LYP) calculations with th...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1974
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.47.2376