Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye.

Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.

On the spectroscopic analyses of 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP): A comparative experimental and computational study.

We have systematically calculated various physical characteristics such as optimized molecular structural parameters, vibrational frequencies, HOMO-LUMO energy gap, total dipole moment and thermochemical parameters: nuclear repulsion energy, ionization energy, electron affinity, global hardness, electronic chemical potential, global electrophilicity index and finally softness (ζ) using DFT/B3LYP utilizing 6-311G(d,p) basis set for 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP). Also, HPHP nonlinear optical (NLO) properties have been checked by DFT/B3LYP utilizing 6-311G(d,p) basis set. In addition, we have investigated the influence of exposure to UV radiation on HPHP physical properties at the same level of theory. Our results show that HPHP possesses a dipole moment (2.68Debye) and HOMO-LUMO energy gap of 3.99eV that emphasize its high applicability for manufacturing photovoltaic devices such as solar cells. After exposure to UV radiation, the HPHP dipole moment has been lowered from 2.68 to 2.3Debye due to UV radiation. Moreover, a double spin in HPHP has been observed, as electrons are aligned according to their spin state. Electrons (spin ↑) and (spin ↓) are aligned in alpha and beta levels with energy gaps 3.82 and 3.17eV, respectively. This anomalous behavior may be justified by considering that HPHP undergoes anomalous Zeeman-like effect. The presence of this phenomenon in HPHP introduces it as a modern organic semiconductor which has high applicability to be used in modern spintronics.

Simulation study of accelerator based quasi-mono-energetic epithermal neutron beams for BNCT.

Filtered neutron techniques were applied to produce quasi-mono-energetic neutron beams in the energy range of 1.5-7.5 keV at the accelerator port using the generated neutron spectrum from a Li (p, n) Be reaction. A simulation study was performed to characterize the filter components and transmitted beam lines. The feature of the filtered beams is detailed in terms of optimal thickness of the primary and additive components. A computer code named "QMNB-AS" was developed to carry out the required calculations. The filtered neutron beams had high purity and intensity with low contamination from the accompanying thermal, fast neutrons and γ-rays.

On the spectroscopic analyses of 3-(4-Hydroxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)-2-nitro-3-oxo-propionic acid (HMQNP).

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of HMQNP were reported. The FT-IR spectrum of HMQNP is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment, nuclear repulsion energy and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that HMQNP possesses a high dipole moment value of 9.3 Debye. HMQNP spin is doublet state which enhances frontier molecular orbitals to split into alpha (spin ↑) and beta (spin ↓) molecular orbitals with two different energy gaps 4.2 and 2.7 eV, respectively. HMQNP is highly recommended to be a more promising structure for many applications in optoelectronic devices such as solar cells.

Filtered epithermal quasi-monoenergetic neutron beams at research reactor facilities.

Filtered neutron techniques were applied to produce quasi-monoenergetic neutron beams in the energy range of 1.5-133keV at research reactors. A simulation study was performed to characterize the filter components and transmitted beam lines. The filtered beams were characterized in terms of the optimal thickness of the main and additive components. The filtered neutron beams had high purity and intensity, with low contamination from the accompanying thermal emission, fast neutrons and γ-rays. A computer code named "QMNB" was developed in the "MATLAB" programming language to perform the required calculations.

On the spectroscopic analyses of Perylene-66.

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of Perylene-66 were reported. The FT-IR spectrum of Perylene-66 is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that Perylene-66 is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.6 Debye) and lower HOMO-LUMO energy gap of 3.2 eV.

Spectroscopic notes of Methyl Red (MR) dye.

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV.

Effect of ethylene carbonate as a plasticizer on CuI/PVA nanocomposite: Structure, optical and electrical properties.

Layers of ethylene carbonate (EC) modified CuI/PVA polymer composites were prepared by growth of CuI nano-particles in an aqueous solution of PVA followed by casting at room temperature. The structural, thermal, optical, electrical and di-electrical characterization of polymer composites was investigated using different techniques. These investigations confirm the growth of CuI nano-particles and reduction of PVA crystallinity by increasing ethylene carbonate concentration. These results show that energy band gap and bulk conductivity increase while activation energy reduces with the increase of EC concentration in the composite. Moreover, the variation of the dielectric permittivity and dielectric loss with EC content are found to obey Debye dispersion relations.

FT-IR spectroscopic analyses of 4-hydroxy-1-methyl-3-[2-nitro-2-oxoacetyl-2(1H)quinolinone (HMNOQ).

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of 4-hydroxy-1-methyl-3-[2-nitro-2-oxoacetyl-2(1H)quinolinone (HMNOQ) was reported. The FT-IR spectrum of HMNCQ is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that HMNOQ is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (9 Debye) which indicates its high reactivity to interact with the surrounding molecules. The HOMO-LUMO energy gap of HMNOQ is 4 eV.

On the spectroscopic analyses of thioindigo dye.

A combined experimental and theoretical study on molecular structure and vibrational frequencies of thioindigo was reported. The FT-IR spectrum of thioindigo is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that cis-isomer is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.44 Debye) which indicates its high reactivity to interact with the surrounding molecules as compared to the trans-isomer which has no dipole moment. Both isomers have a similar HOMO-LUMO energy gap, of 3.02 eV (cis-isomer) and 2.78 eV (trans-isomer).

DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN).

In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for N-(p-diethylaminobenzylidene)p-nitroaniline (DBN) have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 12 Debye and HOMO-LUMO energy gap of 2.94 eV which indicate high recommendations for photovoltaic devices fabrication.

FT-IR spectroscopic analyses of 3-Methyl-5-Pyrazolone (MP).

In the present work both experimental and computational FT-IR spectroscopic studies on 3-Methyl-5-Pyrazolone (MP) were reported. Experimental FT-IR spectrum for MP compound is recorded in powder form. Important physical parameters were reported such as structural parameters, vibrational frequencies, entropy, total energy, total dipole moment and HOMO-LUMO energy gap using DFT/B3LYP/6-311G(d,p) basis set. MP molecule has a total dipole moment of 2.83 Debye and HOMO-LUMO energy gap of 5.80 eV. Results indicate also that exposure to UV changes the spin from singlet to doublet state; one can conclude that MP compound may undergo anomalous Zeeman like effect.

FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile.

In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical parameters, total dipole moment, HOMO-LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5D and HOMO-LUMO energy gap of 3.92eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.

Electrical conduction and dielectric relaxation in p-type PVA/CuI polymer composite.

PVA/CuI polymer composite samples have been prepared and subjected to characterizations using FT-IR spectroscopy, DSC analysis, ac spectroscopy and dc conduction. The FT-IR spectral analysis shows remarkable variation of the absorption peak positions whereas DSC illustrates a little decrease of both glass transition temperature, Tg , and crystallization fraction, χ, with increasing CuI concentration. An increase of dc conductivity for PVA/CuI nano composite by increasing CuI concentration is recoded up to 15 wt%, besides it obeys Arhenuis plot with an activation energy in the range 0.54-1.32 eV. The frequency dependence of ac conductivity showed power law with an exponent 0.33 < s < 0.69 which predicts hopping conduction mechanism. The frequency dependence of both dielectric permittivity and dielectric loss obeys Debye dispersion relations in wide range of temperatures and frequency. Significant values of dipole relaxation time obtained which are thermally activated with activation energies in the range 0.33-0.87 eV. A significant value of hopping distance in the range 3.4-1.2 nm is estimated in agreement with the value of Bohr radius of the exciton.

Vibrational spectroscopic analysis of 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione.

In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 4.9 Debye and HOMO-LUMO energy gap of 3 eV which indicate high recommendations for photovoltaic devices fabrication.

On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione.

In this work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene] furan-2,5-dione [DCPF] were reported. The FT-IR spectra of DCPF isomers are recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that scaled frequencies are in good agreement with experimental values. The HOMOs and the LUMOs energies of DCPF isomers were 3.8 and 2.7eV for E and C isomers,respectively.

Assessment of natural radioactivity and radon exhalation rate in Sannur cave, eastern desert of Egypt.

Activity concentrations of 238U, 232Th and 40K in rocks and soil samples collected from Sannur cave, Beni Suef governorate, eastern desert of Egypt, were determined using the high-resolution gamma spectrometry technique. The results show that the concentrations of the naturally occurring radionuclides are the following: 238U ranged from 8.51 +/- 1.23 to 20.66 +/- 2.12 Bq kg(-1), 232Th ranged from 7.69 +/- 1.02 to 22.73 +/- 1.60 Bq kg(-1) and 40K ranged from 185.74 +/- 0.42 to 2084.70 +/- 23.30 Bq kg(-1). The radium equivalent activity (Raeq), the absorbed dose rate (D), and the external hazard index (Hex) were also calculated and compared to the international recommended values. The radon concentration and radon exhalation rate from the rock and soil samples were measured using the Can technique. The average value of annual effective dose for cave workers is 1.98 mSv y(-1), while for visitors it is 2.4 microSv per visit. The radon exhalation rate varies from 0.21 +/- 0.03 to 1.28 +/- 0.02 Bq m(-2) h(-1). A positive correlation has been observed between uranium content and radon exhalation rate.

Amplification of Proteus mirabilis chromosomal DNA using the polymerase chain reaction.

A Proteus mirabilis-specific polymerase chain reaction (PCR) was developed and standardized. The origin of the primers was a recombinant clone that contained P. mirabilis-specific Hind III fragment DNA of 3.5-kilobase pairs. Based on the sequence data of P. mirabilis recombinant clone, two primers designated MMKAP 1 and MMKAP 2 were synthesized for use in the PCR. A P. mirabilis-specific 3.5-kb pair DNA product was amplified by the primers from 18 strains of P. mirabilis, but not from other Protease species and bacteria. The minimum amount of target DNA detected by P. mirabilis PCR was 10 fg using ethidium bromide/ultraviolet exposure of gels or Southern blot hybridization with a P. mirabilis recombinant DNA probe.

Histopathologic changes in the cornual portion of the fallopian tube following a single transcervical insertion of quinacrine hydrochloride pellets.

To study the sequence of histopathologic changes taking place in the cornual portion of the fallopian tube subsequent to exposure to quinacrine, 252 mg were inserted transcervically in 12 women awaiting hysterectomy for non-malignant conditions of the uterus. All patients who underwent surgery within ten days of insertion were found to have necrosis of the epithelial lining and an acute inflammatory reaction. Later on, the changes observed included progressive absorption of the inflammatory cellular exudate, progressive fibrosis, with partial or almost complete occlusion of the lumen, and failure of regeneration of the epithelial lining. Our results support other studies indicating that quinacrine can effectively produce tubal fibrosis and occlusion.