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 - Funding Information:
We are grateful to project PMI-UAB 1301 of Universidad Andres Bello for the financial support for this study, to the Iniciativa Científica Milenio (ICM) RC 120001 del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile. P.C.L. acknowledges CONICYT PCHA/Doctorado Nacional/2013-63130037 for his PhD fellowship and Andres Bello University (internal project DI-712-15/I). R. M.-T. We also thank the support from the grant FONDECYT-3150205 and M. Y.-S. thanks to DICYT-USACH Project 021541YS. A. T. thanks the Universidad de Atacama for project DIUDA 22339.
PY - 2017
Y1 - 2017
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[U+202F]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[U+202F]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 -