Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
Reverse Phase High Performance Liquid Chromatography (RP-HPLC) was coupled with ultraviolet absorption sepectoscopy (UV) for separation and identification of Naphthalene, Acenaphthylene, Pyrene, Benz{a} anthracene and 1,3,2,4-Dibenzanthracene. RP-HPLC was performed on an ODS-C18 column (150×4.6 mm I.D) using acetonitrile–buffer phosphate as mobile phase. UV absorption spectra of the elutes was detected in 254 nm, and studying the chromatographic variables include organic modifier ratio, PH, column temperature and concentration of buffer to maximize resolution and minimize separation time. the results showed that using mobile phase( 80:20) v/v acetonitrile:0.01M phosphate buffer solution at PH 6 with flow rate 1ml/min and column te
... Show MoreThe purpose of the present work is to calculate the expectation value of potential energy for different spin states (??? ? ???,??? ? ???) and compared it with spin states (??? , ??? ) for lithium excited state (1s2s3s) and Li- like ions (Be+,B+2) using Hartree-Fock wave function by partitioning techanique .The result of inter particle expectation value shows linear behaviour with atomic number and for each atom and ion the shows the trend ??? < ??? < ??? < ???
A study of the singlet and triplet states of two electron systems in the first excited state was performed using a simple quantum mechanical model, which assigns the 1s,and 2s orbital with two different variational parameters. Our results agree with a high level calculation used by Snow and Bills.
In this study light elements 10B , 10Be for 10B(n,p)10Be reaction as well as proton energy from 0.987 MeV to 2.028 MeV with threshold energy (1.04MeV) are used according to the available data of reaction cross sections. The more recent cross sections data of 10Be(p,n)10B reaction is reproduced in fin steps in the specified energy range , as well as cross section (p,n) values were derived from the published data of (n,p) as a function of energy in the same fine energy steps by using the reciprocity theory of principle inverse reaction . This calculation involves only the first excited state of 10B , 10Be in the reactions 10Be(p,n)10B and 10B(n,p)10Be.
The division partitioning technique has been used to analyze the four electron systems into six-pairs electronic wave functions for ( for the Beryllium atom in its excited state (1s2 2s 3s ) and like ions ( B+1 ,C+2 ) using Hartree-Fock wave functions . The aim of this work is to study atomic scattering form factor f(s) for and nuclear magnetic shielding constant. The results are obtained numerically by using the computer software (Mathcad).
Three hundred and twelve (312) local fungal isolates were isolated from sixty four (64) different contaminated soil samples with oil wastes at different periods, using potato dextrose agar (PDA).the fungal isolates were tested for its ability to degrade naphthalene .Primary and secondary screening were done using solid (MSM) and liquid (MSM) with 100ppm naphthalene and pH 7 respectively. Results from Primary screening showed that 25 isolates gave good growth, 47 gave moderate growth, 66 gave weak growth and 174 were never growing. According to above results 25 fungal isolates were tested for its ability to degredade naphthalene using liquid mineral media (MSM) pH7,100ppm naphthalene and incubated at 30 0C 120rpm for 7 days. Reduction of
... Show MoreA prepared PMMA/Anthracene film of thickness 70μm was irradiated under reduced pressure ~10-3 to 60Coγ-ray dose of (0.1mrad-10krad) range. The optical properties of the irradiated films were evaluated spectrophotometrically. The absorption spectrum showed induced absorption changes in the 200-400nm range. At 359nm, where there is a decrease in radiation-induced absorption, the optical density as a function of absorbed dose is linear from 10mrad-10Krad.It can therefore, be used as radiation dosimeter for gamma ray in the range 10mrd-10krad
The energy expectation values for Li and Li-like ions ( , and ) have been calculated and examined within the ground state and the excited state in position space. The partitioning technique of Hartree-Fock (H-F) has been used for existing wave functions.
Recent studies have proved the important role of fungi in the biodegradation of oil pollutants. The present study aims to find the optimal conditions for the fungi to get the best rate of the biodegradation of the polycyclic aromatic hydrocarbon (PAHs) (Naphthalene) compounds. Soil samples were taken from 18 different sites polluted with oil wastes and cultured then obtained 312 isolated fungi from 64 replicates Primarily screening were done on fungal isolates on solid media containing naphthalene the results revealed that 25 fungal isolates gave good growth, 47 fungal isolates gave Moderate growth, 66 gave weak growth and 147 fungal isolates gave no growth on Naphthalene solid media.
Then secondary screening were done on 25 fungal is
Recent studies have proved the important role of fungi in the biodegradation of oil pollutants. The present study aims to find the optimal conditions for the fungi to get the best rate of the biodegradation of the polycyclic aromatic hydrocarbon (PAHs) (Naphthalene) compounds. Soil samples were taken from 18 different sites polluted with oil wastes and cultured then obtained 312 isolated fungi from 64 replicates Primarily screening were done on fungal isolates on solid media containing naphthalene the results revealed that 25 fungal isolates gave good growth, 47 fungal isolates gave Moderate growth, 66 gave weak growth and 147 fungal isolates gave no growth on Naphthalene solid media.
Then secondary screening were done on 25 fungal is