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Isomers and conformers of complexes of Ti(O i Pr) 4 with cyclopentane‐1,2‐dione: NMR study and DFT calculations
Author(s) -
Osadchuk Irina,
Pehk Tõnis,
Paju Anne,
Lopp Margus,
Öeren Mario,
Tamm Toomas
Publication year - 2014
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.24619
Subject(s) - conformational isomerism , chemistry , cyclopentane , enantiomer , molecule , nmr spectra database , computational chemistry , spectral line , crystallography , stereochemistry , organic chemistry , physics , astronomy
1 H and 13 C NMR spectra of Ti(O i Pr) 4 complexes with 3‐methyl‐1,2‐cyclopentanedione in deuterochloroform solution reveal formation of different compounds, depending on the molar ratio of diketone and Ti‐isopropoxide. The obtained results were compared with the DFT calculations of these complexes. Both NMR study and theoretical calculations show that the most stable complex is formed with two dione and one single isopropoxide molecules. Detailed conformational analysis was required to find the relative energies of the isomers and conformers of the systems. A possibility of presence of multiple isomeric complexes, some of which come in enantiomeric pairs, was revealed. Possible abundances of the isomers were estimated on the basis of Boltzmann distribution. © 2014 Wiley Periodicals, Inc.