We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η¹-2-(trimethylstannyl)-4,5-dimethylphosphinine, η²-norbornene, and imidazolidine-2-thione. The three complexes have a pseudo-octahedral molecular structure with the six ligands bonded to the tungsten atom. The η<sup>1</sup ...

We report theoretical results on the possible violation of Kasha’s rule in the phosphorescence process of (acetylacetonato)bis(1-methyl-2-phenylimidazole)iridium(III), and show that the anomalous emission from both the T1 and T2 states is key to its white-light phosphorescence. This analysis is supported by the calculated Boltzmann-averaged phosphorescence lifetime of 2.21 μs, estimated including ...

Channel interference plays a crucial role in understanding the physics behind multiphoton absorption processes. In this work, we study the role of channel interference and solvent effects on the two-photon absorption in aryl-substituted boron dipyrromethene (BODIPY) dyes, a class of intramolecular charge-transfer (ICT) molecules. For this purpose, we consider fourteen dyes of this class with various ...

Recently, ultralong phosphorescence lifetime has been observed in 4,6-diethoxy-2-carbazolyl-1,3,5-triazine, and H-aggregation induced stabilization of the T1 state was suggested as its source. The response theory calculations demonstrate that the Davydov stabilization of the T1 state of the dimer is marginal with respect to the monomer and the corresponding transition moments are virtually the same. ...

The host-guest chemistry of cryptophanes is an active research area because of its applications in sensor design, targeting small molecules and atoms in environmental and medical sciences. As such, the computational prediction of binding energies and nuclear magnetic resonance (NMR) properties of different cryptophane complexes are of interest to both theoreticians and experimentalists ...

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular ...

We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...

We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear-response TDDFT approach (LR-TDDFT), the RT-TDDFT approach performs an explicit time propagation of the Dirac–Kohn–Sham density matrix, offering the possibility to simulate molecular spectroscopies involving ...