The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

The toxicity of 14 industrially relevant organic chemicals was determined using freshly grown Vibrio fischeri bioluminescence inhibition assay. The results were compared to lyophilized V. fischeri, 96h fish, 48h Daphnia magna and 95h green algae bioassays. Reliability of octanol-water partition coefficient (K(ow)), and first order simple and valence molecular connectivity index ((1)chi, (1)chi(...

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR p...

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the b...

The antiaromaticity of a series of dianions of p-substituted benzylidene dibenzo[a,d]cycloheptenes was examined through calculated measures of antiaromaticity. The nucleus-independent chemical shifts (NICS) and magnetic susceptibility exaltation both showed substantial antiaromatic character in the benzannulated tropylium anion. When the antiaromaticity was normalized for the area of the ring, ...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

We studied the UV-vis absorption and fluorescence in solution/solid states of [n]cycloparaphenylene ([n]CPP: n = 9, 12, 14, 15, and 16), and conducted theoretical studies to better understand the experimental results. The representative experimental findings include (i) the most intense absorption maxima (λ(abs1)) display remarkably close values (338-339 nm), (ii) the longest-wavelength absorpt...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...

Metal–dithiolene complexes form very attractive categories of molecular metals and superconductors. They can have various oxidation states and can range from electron acceptors to donors. The first observation of metallic behavior in crystalline metal– dithiolene complexes was reported for Li0.75[Pt(mnt)2]?2H2O [mnt~maleonitriledithiolate; Scheme 1] by Underhill et al. in 1981. The conduction p...