We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Authentication of potential energy distribution by VEDA in vibrational assignment some of copper (II) of β-diketone complexes.
- Authors
Ahmadi, Faezeh; Vakili, Mohammad; Darugar, Vahidreza; Berenji, Ali Reza
- Abstract
The harmonic vibrational frequencies of β-diketones copper (II) complexes family were calculated by density functional theory (DFT) at the B3LYP/6-311G(d) level. The results of the DFT calculations were used in normal coordinate analysis, to obtain the potential energy distribution (PED) via VEDA program and quantitative reassignments. Poor agreement between theoretical and experimental vibrational shifts and calculated PEDs in those chelated rings including O–Cu–O, CHα, C = C–C = O stretching, CHα, and CCC in-plane bending was observed, while the results of the vibrational bands of terminal groups alone, such as methyl, ethyl, and phenyl, indicate good agreement with VEDA results. In addition, the PED contributions by VEDA software cannot well explain their metal–ligand bond strength too.
- Subjects
VEDAS; POTENTIAL energy; COPPER; DENSITY functional theory; BOND strengths; VIBRATIONAL spectra
- Publication
Journal of the Iranian Chemical Society, 2022, Vol 19, Issue 12, p4659
- ISSN
1735-207X
- Publication type
Article
- DOI
10.1007/s13738-022-02629-1