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Study of phenothiazine and N ‐methyl phenothiazine by infrared, raman, 1 H‐, and 13 C‐NMR spectroscopies
Author(s) -
Alcolea Palafox M.,
Gil M.,
Núñez J. L.,
Tardajos G.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10314
Subject(s) - phenothiazine , chemistry , ab initio , infrared , raman spectroscopy , chemical shift , molecule , stacking , resonance (particle physics) , computational chemistry , crystallography , atomic physics , physics , organic chemistry , quantum mechanics , medicine , pharmacology
A complete vibrational analysis of the Fourier transform (FT) infrared (IR) and FT‐Raman spectra of both molecules was carried out using quantum chemical calculations. The structure of phenothiazine (PTZ) and N ‐methylphenothiazine ( N ‐MePTZ) were studied by semiempirical, and ab initio methods. Different basis sets and two new procedures for scaling the frequencies of the ring modes were used. Vibrational data of the methyl group in N ‐MePTZ were interpreted in terms of the different molecular conformations in the solid state. The 1 H‐ and 13 C–nuclear magnetic resonance (NMR) data were interpreted in terms of the electron densities on the atoms and the stacking solute–solute association in dimethyl sulfoxide solution. Chemical shifts were related to the Merz‐Kollman atomic charges. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002