Browsing by Subject "Normal coordinate analysis"
Now showing items 1-8 of 8
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Calculation and analysis of IR spectrum of 2-aminopyridine
(Elsevier, 1999-05-25)Normal coordinate analysis of 2-aminopyridine (2AP) and ND2-pyridine have been performed in valance force field approximation. 2AP was taken as planar because of the low barrier to amino group inversion. The IR absorption ... -
Experimental and theoretical study of the vibrational spectra of paraphenylenediamine transition metal (II) complexes
(Elsevier, 2001-05-28)The effect of coordination of p-phenylenediamine molecule (PPD) to a transition metal has been investigated by making use of the normal coordinate analysis. The reliable force field of coordinated PPD have been determined ... -
Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes
(Elsevier, 1999-05-25)A complete interpretation of the vibrational spectrum of aniline was carried out on the basis of normal coordinate analysis. The reliable force field and electro-optical parameters of aniline was determined by refinement ... -
Infrared-spectra and normal-coordinate analysis of quinoline and quinoline complexes
(Elsevier, 2001-05-30)Normal coordinate analysis was performed on the vibrational spectra data of quinoline and the force field parameters of the free molecule were determined by the refinement of the corresponding parameters of benzene and ... -
Theoretical and experimental IR spectra and assignments of 3-aminopyridine
(Elsevier, 2001-05-28)A normal mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G∗) and semiempirical (AM1) quantum chemical calculations. The initial force field parameters of ... -
Theoretical and experimental studies of IR spectra of 4-aminopyridine metal(II) complexes
(Elsevier, 2003-06-01)In this study FT-IR spectra of M(L)2Ni(CN)4 {where M=Fe or Zn, L=4-aminopyridine} complexes are reported for the first time in the 400–4000 cm−1 range. The spectral features suggest that the compounds are similar in structure ... -
Theoretical study of IR spectra of paraphenylenediamine
(Elsevier, 2000-02)Normal coordinate analysis of the paraphenylenediamine (1,4-diaminobenzene, PPD) molecule has been carried out and complete interpretation of the vibrational spectrum is given for both trans and cis isomers. The reliable ... -
Theoretical study of the ir spectra of 3-chloropyridine and 3-chloropyridine metal complexes
(Elsevier, 1999-05-25)The vibrational spectrum of 3-chloropyridine was calculated on the basis of normal coordinate analysis. Quantum optimized (MNDO) geometry was used for spectral calculations. The refined force field and electro-optical ...
