C59-X (X= C, N, P, As and Sb) was studied by Density Functional Theory DFT at the B3LYP/3-21G** level. Group V elements have been selected to be substituted in the fullerene-C60 cage in order to show the effect of such substations upon structural and electronic properties of the studied molecules. It is found that elements of Group V doped C60 have an electronic structure similar to those of n-...

the electric quadrupole, hexadecapole moments, energy (kjmol -1) for some armchair polyhex carbon nanotubes tuvc6[2p,q] are performed by beck-lee-yang-parr [b3lyp] on 3-21g basis set using the standard procedure indices gaussian 98, then the padmakar-ivan (pi) index of tuvc6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the pa...

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...

We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibrational energy levels of molecular systems in the context of the semiclassical initial value representation (SC-IVR). A relatively low level of electronic structure theory (HF/3-21G) was used in this proof-of-principle study. Formaldehyde was used as a test case for the determination of accurate ...

Objective: It was aimed to investigate the effects of ketamine combination administered with xylazine used for general anesthesia in dogs on arterial blood pressure, heart rate, and body temperature.Materials Methods: In study, a total 20 dogs, 14 females 6 males, from various breeds ages 1 5, which undergone elective ovariohysterectomy or castration according weights. mg/kg (xylazine hydrochlo...

We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homoand heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy. The basis sets used belong to a sample of 39 selected representants from Pople’s split-valence families, ran...

Photoinduced charge separation processes of three-layer supramolecular hybrids, fullerene-porphyrin-SWCNT, which are constructed from semiconducting (7,6)- and (6,5)-enriched SWCNTs and self-assembled via π-π interacting long alkyl chain substituted porphyrins (tetrakis(4-dodecyloxyphenyl)porphyrins; abbreviated as MP(alkyl)(4)) (M = Zn and H(2)), to which imidazole functionalized fullerene[60]...