The first luminescent cyclometallated platinum(II) complex bearing phosphinine co-ligands is reported. The long-lived luminescence, which it displays at 77 K, is assigned to a phosphinine-localised triplet excited state on the basis of electrochemical data and TD-DFT calculations.

The nature and magnitude of the optical gaps of rocksalt alkaline earth (MgO, CaO, SrO, MgS, MgSe) and transition metal chalcogenide (CdO, PbS) nanoparticles are studied using time-dependent density functional theory (TD-DFT) calculations on (MX)32 nanoparticles. We demonstrate, just as we previously showed for MgO, that TD-DFT calculations on rocksalt nanoparticles require the use of hybrid ex...

The size at which nonplanar isomers of neutral, pristine gold nanoclusters become energetically favored over planar ones is still debated amongst theoreticians and experimentalists. Spectroscopy confirms planarity is preferred at sizes up to Au7, however, starting with Au8, the uncertainty remains for larger nanoclusters. Au8 computational studies have had different outcomes: the planar D4h "cl...

A set of different donor-π-acceptor compounds having dicyanovinyl as the acceptor and aryl moieties as donors were synthesized by Knoevenagel condensation. The UV-visible absorption and fluorescence spectra were investigated in different solvents. The optical band gab energy (Eg) was linearly correlated with the Hammett resonance effect of the donor to reveal that the higher the value of Hammet...

Figures Figure S1. X-ray structure packing diagram (top) and asymmetric unit (bottom) of K[DIDTC] Figure S2. X-ray structure packing diagram (top) and asymmetric unit (bottom) of K[ImDTC] Figure S3. X-ray structure packing diagram (top) and asymmetric unit (bottom) of K[PyrDTC] Figure S4. Optimized geometries of the DTC anions at a PCM/B3LYP/6-31+G(d,p) theory level. Figure S5. TD-DFT calculate...

Ground- and excited-state properties of copper(II) charge-transfer systems have been investigated starting from density-functional calculations with particular emphasis on the role of (i) the exchange and correlation functional, (ii) the basis set, (iii) solvent effects, and (iv) the treatment of dispersive interactions. Furthermore (v), the applicability of TD-DFT to excitations of copper(II) ...

The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...

In this study we investigate the effect of atoms such as B, N, Ge and Sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using DFT calculation method. These elements were attached to the one end of the carbon nanotube. We considered four different structure designs as possible candidates for a p-n junction device. The electrical properties of these structur...

Nine new compounds, namely sinularones A-I (1-9), characterized as cyclopentenone and butenolide-type analogues, were isolated from a soft coral Sinularia sp., together with a known butenolide (10). Their structures were elucidated by means of spectroscopic (IR, MS, 1D and 2D NMR, CD) analysis. The absolute configurations were determined on the basis of CD and specific rotation data in associat...