Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds
Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Lucy E. Afahanam, Terkumbur E. Gber
Abstract
Abstract Herein, the aim of this work was to investigate the intermolecular interactions between polyoxometalate (POMs) as a drug‐delivery system with nitrosourea at different sites: CH 3, COOH, NH 2, NO 2 and OCH 3 using density functional theory (DFT) at the M062X/LanL2DZ level of theory. The result showed that, the lowest bond lengths recorded for the adsorbate and the nanocage were 1.40Å, 1.64Å, 1.40Å and 1.57Å for NU/POM(CH 3 ), NU/POM(NH 2 ), NU/POM(NO 2 ) and NU/POM(OCH 3 ) respectively. The NU/POM(NO 2 ) system had the highest adsorption energy in the three phases: −32.039, −26.95, and −29.38 kcal/mol for gas, solvent, and benzene respectively and the lowest was shown in NU/POM(OCH 3 ) with −14.10, −10.33, −12.29 kcal/mol. The energy gap was found to be the highest in NU/POM(NO 2 ) with 5.061eV followed by NU/POM and NU/POM(COOH) 4.020eV and 4.003eV respectively. It has been clearly shown that NU/POM(NO 2 ) density peak in the Highest occupied molecular orbital and Lowest unoccupied molecular orbital (HOMO/LUMO) plot was above 5 and this go in line with the electronic properties possessing a stable nature. In the NBO analysis, after adsorption of the nitrosourea (NU), the NU/POM(NO 2 ) system recorded the highest energy with 1309.42 kcal/mol and the lowest in NU/POM(OCH 3 ) with 921.75 kcal/mol. The system with NO 2 possess more stability, chemical hardness, electrophilicity index and strong interactions. It has a better surface interaction than other compounds found in Nitrosourea.