Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....

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...

Using Time-Dependent Density Functional Theory (TD-DFT), we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath and coworkers [Chem. Commun., 49 (2013) 4908]. We determine both their vertical and 0-0 energies, reproduce an...

We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet state energies. Like in pi-conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at...

We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out Sandia National Laboratories [J. E. Bailey et al., Nature 517, 56 (2015)]. calculate photo-absorption cross-sections subsequent for using linear response time-dependent density functional theory (TD-DFT). Our results indicate that physics channel mixing accounted in TD-DFT le...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

ABSTRACT. The solid charge transfer (CT) complexes of fluorescein (Flu) with definite acceptors (tetrafluoro para benzoquinone (Fla); 7,7,8,8-tetracyanoquinodimethane (TCNQ); 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and iodine) were prepared. Several characteristic analytic procedures such as transmission (FT-IR), diffuse reflectance, UV-Vis absorption, cyclic voltammetry used to determine...