Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D_6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

Semi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C₅₆H₂₈), di (C₈₄H₂₈), tri (C₁₁₂H₂₈) and tetra (C₁₄₀H₂₈)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D₇d symmetry point group.

Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat

Density Functional Theory (DFT) calculation of the type (B3LYP) and 6-311G basis set level using Gaussian-03 program were carried out for equilibrium geometry of construction units of (6,0) linear ZigZag SWCNT (mono, Di, Tri and Tetra ring layers), to evaluate the geometrical structure (bond length), symmetries, physical properties and energetic such as standard heat of formation (ΔH0f), total energy (Etot.), dipole moment (μ), Highest Occupied Molecular Orbital Energy (EHOMO), Lowest Unoccupied Molecular Orbital Energy (ELUMO), energy gap (ΔEHOMO-LUMO), the distribution of electron density () and vibration frequencies, all at their equilibrium geometries. Assignment of the vibration frequencies according to the group theory was do

Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering

PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (

PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

The synthesis of conducting polyaniline (PANI) nanocomposites containing various concentrations of functionalized single-walled carbon nanotubes (f-SWCNT) were synthesized by in situ polymerization of aniline monomer. The morphological and electrical properties of pure PANI and PANI/SWCNT nanocomposites were examined by using Fourier transform- infrared spectroscopy (FTIR), and Atomic Force Microscopy (AFM) respectively. The FTIR shows the aniline monomers were polymerized on the surface of SWCNTs, depending on the -* electron interaction between aniline monomers and SWCNTs. AFM analysis showed increasing in the roughness with increasing SWCNT content. The AC, DC electrical conductivities of pure PANI and PANI/SWCNT nanocomposite h