TY - JOUR
T1 - FT-IR, Raman, RRS measurements and DFT calculation for doxorubicin
AU - Das, Gobind
AU - Nicastri, Annalisa
AU - Coluccio, Maria Laura
AU - Gentile, Francesco
AU - Candeloro, Patrizio
AU - Cojoc, Gheorghe
AU - Liberale, Carlo
AU - De Angelis, Francesco
AU - Di Fabrizio, Enzo
PY - 2010/10
Y1 - 2010/10
N2 - Doxorubicin (DOXO) is a powerful anthracycline antibiotic used to treat many human neoplasms, including acute leukemias, lymphomas, stomach, breast and ovarian cancer, and bone tumors, yet causing cardiotoxicity at the same time. For this reason, there is a great interest in medical field to gain deep insight and knowledge of this molecule. Raman, Fourier Transform Infrared (FT-IR) absorption spectroscopy, and Resonance Raman scattering were performed for the vibrational characterization of DOXO molecule. Density function theorem (DFT) modeling of Raman and FT-IR spectra were used for the assignment of the vibrational frequencies. The optimized molecular structured was obtained, first, on the basis of potential energy distribution. The simulation for vibrational bands is based on the calculations for internal force constants and potential energy distribution matrices. The calculated DOXO vibrational bands show qualitative agreement with the experimental observations (FT-IR absorption and Raman scattering). Microsc. Res. Tech. 73:991-995, 2010.
AB - Doxorubicin (DOXO) is a powerful anthracycline antibiotic used to treat many human neoplasms, including acute leukemias, lymphomas, stomach, breast and ovarian cancer, and bone tumors, yet causing cardiotoxicity at the same time. For this reason, there is a great interest in medical field to gain deep insight and knowledge of this molecule. Raman, Fourier Transform Infrared (FT-IR) absorption spectroscopy, and Resonance Raman scattering were performed for the vibrational characterization of DOXO molecule. Density function theorem (DFT) modeling of Raman and FT-IR spectra were used for the assignment of the vibrational frequencies. The optimized molecular structured was obtained, first, on the basis of potential energy distribution. The simulation for vibrational bands is based on the calculations for internal force constants and potential energy distribution matrices. The calculated DOXO vibrational bands show qualitative agreement with the experimental observations (FT-IR absorption and Raman scattering). Microsc. Res. Tech. 73:991-995, 2010.
KW - Density functional theory
KW - Doxorubicin
KW - Fourier transform infrared absorption
KW - Raman spectroscopy
KW - Spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=78149458176&partnerID=8YFLogxK
U2 - 10.1002/jemt.20849
DO - 10.1002/jemt.20849
M3 - Article
C2 - 20232462
AN - SCOPUS:78149458176
SN - 1059-910X
VL - 73
SP - 991
EP - 995
JO - Microscopy Research and Technique
JF - Microscopy Research and Technique
IS - 10
ER -
