The fullerenes and their derivatives have been widely used for the purpose of drug delivery sensor applications lately. Within fullerene family, C60 appears as most important one due to its versatile physical chemical properties. Propofol is an anesthetic with reduced cardiovascular risk. In framework this study, adsorption properties, nature interaction, some electronic properties including ha...

MOTIVATION Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification. It is of significance to develop a discriminative and informative model for the mut...

The structure, bonding and reactivity of 2-adamantylidene and its heavier group-14 analogues, 2X (X10H14, X = C-Sn), have been studied at the M06/def2-TZVPP//BP86/def2-TZVPP level of theory. 2-Adamantylidene and its heavier analogues, 2X, have a singlet ground state, where the carbene and silylene bridges in 2C and 2Si are bent similarly to the foiled-type carbenes. The bending of the carbene a...

The present study involved the preparation of organomercury and organotellurium compounds derived from camphor (2-amino-5-methylphenyl) mercury (II) chloride their derivatives by a condensation reaction. Characterization studied was carried out using infrared spectrum (IR), proton nuclear magnetic resonance (1H NMR), elemental analysis (C.H.N). molecular structure investigated density functiona...

Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...

In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) o...

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet statesinspite of...

Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) 1-nitroso-2-naphthol (nnol) using both Ab initio HF DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties vibrational spectra of nsa, nnol npa were calculated analyzed. Geometrical optimizations the done by...

Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole optimized at the B3LYP/6-31G(d) level. Structural parameters examined. In structural determination, IR NMR techniques, which are spectroscopic methods, applied. Quantum chemical giving global properties such as highest...