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In current research, the interaction between 5-fluorouracil (FU), as an anticancer drug, and graphene was studied in the M062X/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, the energies corresponding to frontier orbitals and HOMO–LUMO gap of the fluorouracil···graphene molecule. Furthermore, the analysis of interaction of the 5-FU with graphene was carried out through the energy decomposition analysis (EDA). There were excellent linear relationships between electronic spatial extent (ESE), frontier orbital energies and energy of interaction with external electric field strength.

The effect of solvent on the structural, frontier orbital energies, global density-based descriptors, vibrational frequencies, and 31P NMR chemical shifts was examined for the syn-Cp2Ti(η2-C6H4-2-OMe)(PMe3) complex by the self-consistent reaction field theory (SCRF) based on the polarizable continuum model (PCM). The studied spectroscopic parameters were correlated with the Kirkwood–Bauer–Magat (KBM) equation. Also, the response of the global density-based descriptors (chemical potential and hardness) in the presence of external electric field was studied. EDA, QTAIM, ELF, LOL, and NBO analyses were used for illustration of the Ti–C bond in this complex.

We report the results of theoretical mechanistic studies on PH3-assisted migration of a coordinated aryl group to a coordinated CO in the complexes RhCpI(CO) (p-XC6H4). The X-substituent effect on thermodynamic and kinetic parameters was explored. The progress of the reaction was quantitatively studied using the bond orders of the Rh-CO bond, and the percentages of bond cleavage (BCij) of Rh-CO bond at the transition state were described. This theoretical study indicates good relationships between barrier energy (ΔE), bond distances variations (Rh-CO and Rh-Ph), activation energy (ΔH‡) , activation free energy (ΔG‡) values with Hammett constants of X-substituents. Linear relationship between ln(k) and the 103Rh magnetic shielding tensors of the product was explored.

The structural, electronic, and spectroscopic properties of the anticancer active molecule of iproplatin were investigated in the gas and liquid phases. Based on the polarizable continuum model (PCM), the solvent effect on the structural parameters, frontier orbitals, and spectroscopic parameters of the complex was investigated. The results indicate that the polarity of solvents plays a significant role in the structure and pro perties of the complex. 1H and 13C NMR chemical shifts were calculated using the Gauge-invariant atomic orbital (GIAO) method. Pt–Cl and Pt–OH bonds were investigated through a vibrational analysis. Moreover, time dependent density functional theory (TD-DFT) was used to calculate the energy, oscillatory strength, and wavelength absorption maximum (λmax) of electronic transitions and its nature within the complex.