using a time-dependent-density functional theory (td-dft), configuration interaction singles (cis) and zerner’s intermediate neglect of differential overlap (zindo) methods, we have investigated the uv-visible spectra of one new intramolecular cyclization at before and after intramolecular attack. all structures were optimized at the b3lyp/6-311++g** level while uv-visible parameters were calcul...

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe...

Over the last couple of years, it has been shown that Time Dependent Density Functional Theory (TD-DFT) is able to predict accurately and efficiently the polarizability of molecules, when using appropriate exchange-correlation potentials and (large) basis sets. In a previous paper, we compared the accuracy of the predicted mean polarizabilities of 15 organic molecules with experiment, and with ...

Using a time-dependent-density functional theory (TD-DFT), Configuration Interaction Singles (CIS) and Zerner’s Intermediate Neglect of Differential Overlap (ZINDO) methods, we have investigated the UV-Visible spectra of one new intramolecular cyclization at before and after intramolecular attack. All structures were optimized at the B3LYP/6-311++G** level while UV-Visible parameters were calcul...

We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles. Specifically, we compared TD-DFT results obtained using different exchange-correlation (XC) potentials with those calculated using Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demo...

We report a comprehensive computational benchmarking of the structural and optical properties of a bis(chelate) copper(I) guanidine-quinoline complex. Using various (TD-)DFT flavors a strong influence of the basis set is found. Moreover, the amount of exact exchange shifts metal-to-ligand bands by 1 eV through the absorption spectrum. The BP86/6-311G(d) and B3LYP/def2-TZVP functional/basis set ...

The nature and energies of the (arene)2Cr, (arene)2V and (arene)2Cr(+) (arene = η(6)-C6H6, η(6)-C6H5Me, η(6)-1,3-C6H4Me2, and η(6)-1,3,5-C6H3Me3) electronic excited states have been determined on the basis of the time-dependent density functional theory (TD DFT) approach and comparison with the gas-phase and condensed-phase absorption spectra. Both valence-shell and Rydberg electronic excitatio...

We study a time-dependent semiempirical method to determine excitation energies, TD-PM3. This semiempirical method allows large molecules to be treated. A Linear-response Chebyshev approach yields the TD-PM3 spectrum very efficiently. Spectra and excitation energies were tested by comparing it with the results obtained using TD-DFT (Time Dependent-Density Functional Theory), using both small an...