![]() ![]() A DFTmethods were carried outusing window version of Gaussian 09 software at B3LYP exchange and 6-311G basis. In comparison with tetracene, both rubrene and tetracene exhibit the same fluorescent backbone, but due to the addition of functional group, the backbone of rubrene is twisted and planar for tetracene. It exhibits low stability and delocalization. Rubrene (5, 6, 11, 12-tetraphenyltetracene) is a prototype fluorescent molecule holding the record for the highest field effect mobility of organic semiconductors. The results confirmed the effects of solvents on the structural, electronic and thermodynamic properties of the studied molecule and will be useful in the design and development of rosiglitazone as an anti-diabetic drug. The vibrational frequencies and intensities increased as the dielectric constants of the solvents increased from ethanol to water. The total energy increased as the dielectric constants of the solvents decreased from water to ethanol. The highest value of the dipole moment of 4.6874 D was found in water indicating that the molecule will have the strongest intermolecular interactions in water compared to other solvents and in the gas phase. The chemical hardness was found to slightly increase with the increase in dielectric constants of the solvents. The chemical softness of the molecule was found to decrease as the dielectric constants of the solvents increased namely from ethanol to water. The largest HOMO-LUMO gap of 4.285 eV was found in water which shows its higher kinetic stability and less chemical reactivity compared to other solvents and in the gas phase. The lowest LUMO energy of -1.448 eV was found to be in ethanol which shows that the molecule will best accept electron in ethanol compared to the gas phase and other solvents. The values of the HOMO were observed to increase with the decrease in dielectric constants of the solvents across all the basis sets used. The highest HOMO value of -5.433 eV was found in gas phase showing that the molecule will best donate electron in the gas phase, followed by ethanol in comparison with other solvents. From the results obtained, the solvents have little influence on the optimized parameters of the molecule. Windows version of Gaussian 09 was used for all the calculations. The parameters (bond lengths and bond angles), HOMO, LUMO, HOMO-LUMO energy gap, dipole moment, thermodynamic properties, total energy and vibrational frequencies and intensities of the Rosiglitazone molecule in gas phase and in solvents (Water, Ethanol, DMSO and Acetonitrile) were calculated based on Density Functional Theory (DFT) using standard basis sets: B3LYP/6-31G(d,p), B3LYP/6-31+G(d,p) and B3LYP/6-31++G(d,p). Rosiglitazone ( C18H19N3O3S ) is an anti-diabetic drug that reduces insulin resistance in patients with type 2 diabetes. The results of this study suggest a link between the structures that have been utilized to describe the intermolecular interaction between the hydrogen bond donor and acceptor, as well as the stability of the EMs. From the calculated values of pOE model, the value of r 2 is 0.9995 confirms the validity of the equation obtained. Additionally, we have analyzed structure activity relationship (SAR) method to understand the physico-chemical properties of designed EMs and predict their regression and correlation to optimized energy. Further on changing the temperature, the parameters do not show much variation. Change in free energy for O1Z4 is least and was found to be − 37.2496 kcal/ mol. The results of the calculations showed that O1Z4 and O4Z1 have maximum dipole moment having values 8.1291, 9.8801 respectively, indicating maximum polarizability. Various other thermodynamic parameters are studied like dipole moment, hardness, chemical potential of the systems (individual molecules and EMs) at different temperatures. Further, the impact of varying the temperature on each system was also investigated (323K, 348K). DFT calculations is used to investigate the possibility of forming the systems (EMs). At room temperature, the stability of these various systems have been investigated using thermodynamic values or parameters such as enthalpy, free energy and others. The interaction between the hydrogen bond donor and hydrogen bond acceptor at atomic level to get EMs are studied using DFT calculations. In this work, DFT calculations for the designed eutectic mixtures (EMs) using oxoazolidine 2,4-dione (OZD) and zinc chloride (ZnCl2) are done. ![]()
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