TY - JOUR
T1 - Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex
AU - Zúñiga, César
AU - Oyarzún, Diego P.
AU - Martin-Transaco, Rudy
AU - Yáñez-S, Mauricio
AU - Tello, Alejandra
AU - Fuentealba, Mauricio
AU - Cantero-López, Plinio
AU - Arratia-Pérez, Ramiro
N1 - Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017/11/16
Y1 - 2017/11/16
N2 - In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV–vis spectroscopy) methods. DFT and TDDFT calculations were performed to obtain the electronic transitions involved in their UV–Vis spectrum. The excitation energies agree with the experimental results. The TDDFT calculations suggest that experimental mixed absorption bands at 270 and 314 nm could be assigned to (MLCT-LLCT)/MLCT transitions. Natural Bond Orbitals (NBO) approach has enabled studying the effects of bonding interactions. E(2) energies confirm the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule.
AB - In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV–vis spectroscopy) methods. DFT and TDDFT calculations were performed to obtain the electronic transitions involved in their UV–Vis spectrum. The excitation energies agree with the experimental results. The TDDFT calculations suggest that experimental mixed absorption bands at 270 and 314 nm could be assigned to (MLCT-LLCT)/MLCT transitions. Natural Bond Orbitals (NBO) approach has enabled studying the effects of bonding interactions. E(2) energies confirm the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule.
KW - Isonicotinic acid
KW - Relativistic DFT calculations
KW - Rhenium (I) complex
KW - UV–vis spectrum
UR - http://www.scopus.com/inward/record.url?scp=85030642878&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2017.09.065
DO - 10.1016/j.cplett.2017.09.065
M3 - Article
AN - SCOPUS:85030642878
SN - 0009-2614
VL - 688
SP - 66
EP - 73
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -