Study of Electronic and Vibrational Structures of Reduced, Neutral, and Oxidized Ni₃(dpa)₄X₂ Using Density Functional Theory and Raman Spectroscopy.

ABSTRACT: The electronic and vibrational structures of trinickel metal string complexes [Ni₃(dpa)₄X₂]^1-,0,1+ (X = Cl, NCS) were investigated using both theoretical calculations and spectroscopic methods. We used the density functional theory (DFT) method B3LYP*-D3, including less exact exchange energy and the van der Waals interaction of metal ions, to obtain the geometries and vibrational structures, which were found to be in excellent agreement with the experimental data. The ground state of Ni₃(dpa)₄X₂ is an antiferromagnetic (AF) singlet state, and the next state is a quintet state, which was detected using temperature-dependent Raman spectroscopy under a magnetic field. The vibrational structure of the quintet state is

SUBMITTER: Chen WH 

PROVIDER: S-EPMC7331223 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature