A DFT study on structures, frontier molecular orbitals and UV–vis spectra of RuX(PPh3)(NHCPh2)L (X=Tp and Cp; L=Cl and N3)

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

“…Likewise, its time-dependent variant (TD-DFT) has seen widespread use for the calculation of the electronic spectra of molecules. [4][5][6][7][8][9] However, both, DFT and TD-DFT suffer from the fact that the exact form of the exchange-correlation (XC) functional used in determining the electronic properties is not known and thus, has to be approximated. As a consequence, there exist many functionals which are parameterized differently for determining specific properties.…”

“…Density functional theory (DFT) is considered the modern day workhorse of theoretical chemistry. − This is because of its low computational cost versus comparatively good accuracy, in comparison to wave function methods with a similar cost, such as Hartree–Fock (HF). Likewise, its time-dependent variant (TD-DFT) has seen widespread use for the calculation of the electronic spectra of molecules. − However, both DFT and TD-DFT suffer from the fact that the exact form of the exchange-correlation (XC) functional used in determining the electronic properties is not known and, thus, has to be approximated. As a consequence, there exist many functionals which are parametrized differently for determining specific properties.…”

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

“…With the development of computer tools in the last 20 years, molecular docking is becoming a very efficient tool for the determination of biological activities. The docking study is a critical step in understanding biological reactions and in drug design [ 54 , 55 , 56 , 57 , 58 , 59 ]. The objective of the computational molecular docking was performed to find out the orientations in space and bonding conformations between ligands with the target receptor [ 58 ].…”

“…These two bands describe the capacity of a molecule to offer an electron and to gain an electron respectively. Furthermore, HOMO-LUMO are energetically separated by an energy gap, also they plays an important role to characterize the chemical reactivity and chemical hardness-softness as well as optical polarizability of 4MBN [54]. Hence, the HOMO-LUMO plots of 4MBN were carried out in gas phase and in solvent effect (ethanol and water) which are given in and colleagues [55].…”

DFT and TD-DFT study on structures, related energies, frontier molecular orbitals and UV–Vis spectra of [M(Tp)(PPh3)(Cl)(L)] (M = Ru and Fe; L = C3H4N2 and C13H11N)

“…For a better understanding of the ligand effect, many co-ligands (such as phosphines, amines and dienes) have been used to synthesize [RuTp]-based complexes [9]. The structure and characteristics of the Tp ligand are shown as follows [10,11] Many computational studies on photo-sensitizers for DSSCs have been reported [14,15,16,17].…”