DFT, RHF and MP2 based study of the thermodynamic, electronic and non-optical properties of DNA nucleobases

Deoxyribonucleic acid or DNA is a molecule that contains the instructions an organism needs to develop, live and reproduce. These instructions are found inside every cell, and are passed down from parents to their children. In this study, the DNA nucleobases, that is. Adenine (A), Guanine (G), Cytosine(C) and Thymine (T) have been investigated by employing quantum chemical methods calculation. The thermodynamic parameters such as entropy, enthalpy, heat capacity and zero point vibrationional energy, non optical linear properties (dipole moment and mean polarizability) and Mullikan charges were calculated using Restricted Hartree–Fock (RHF), Moller-Plesset Second Order Perturbation Theory (MP2) and Density FuTheory (DFT), B3LYP and LSDA methods with 3- 21G, 3-21+G and 6-31G basis set . In addition, HOMO-LUMO energy gap of each of the molecules was calculated. The high value of HOMO-LUMO energy gap indicates the high stability of the molecules in chemical reaction. Of the four molecules, guanine has the highest value of HOMO- LUMO energy gap which implies that it is the most stable molecule in chemical reaction. The values of the dipole moment obtained were in agreement with the experimental values. For instance, the dipole moment of guanine at B3LYP/6-31G was calculated as 7.2D while the experimental value is 7.1D. Gaussian 03 package was used to perform all the calculations. Results from comparison of the DFT, MP2 and RHF methods shows close results and can be seen to support one another.Keywords: DNA, Nucleobases, HOMO-LUMO, DFT, RHF and MP

Growth performance, nutrient digestibility and serum biochemical indices of finisher broiler chickens fed varying levels of sorghum in replacement of maize with the supplementation of exogenous enzymes

A 28 days feeding trial was conducted with a total of one hundred and eighty broiler chickens to evaluate the effect of maize-sorghum based diets supplemented with exogenous enzyme on growth performance, nutrient digestibility and serum biochemical indices of finisher broiler chickens. Six experimental diets were formulated in which maize based diet served as Control (T1). Maize in the control diet was replaced by sorghum at the levels of 20% (T2), 40% (T3), 60% (T4), 80% (T5), and 100% (T6), respectively with 50g/100kg enzyme supplementation. The broiler chicks were allotted to six dietary treatments of 30 birds replicated three times with 10 birds per replicate. Dietary Treatments showed significant (P<0.05) effect on final weight and total feed intake. Similar higher statistical values of 1814.67g and 1804.67g were recorded for final weight in birds fed 80% sorghum (T5) and 100% sorghum (T6). Dietary Treatments had significant (p < 0.05) influence on Total protein and cholesterol. Varying levels of sorghum showed (p<0.05) effect on dry matter, crude protein and crude fiber digestibility. In conclusion, feeding finisher broiler chickens up to 100% sorghum replacement level for maize with enzyme supplementation improved growth performance and efficient nutrient digestibility without deleterious effect on the birds. Keywords: Maize-sorghum; Enzyme; Performance; Serum biochemistry; Nutrient digestibility; Broilers

Geometry optimization and vibrational frequencies of tetracene molecule in gas phase and in methanol based on Density Funtional Theory and Restricted Hartree-Fock

Tetracene is an organic semiconductor with chemical formula C18H12 used in organic field effecttransistor (OFET) and organic light emitting diode (OLED). In this work, the molecular geometry (optimized bond lengths and bond angles), vibrational frequencies and intensities, HOMO-LUMO Energy gap and Atomic charge distribution of the Tetracene molecule in gas phase and in solution were calculated and reported. Restricted Hartree-Fock (RHF) and Density Functional Theory (DFT) with different basis sets were employed for the task. Windows version of Gaussian 03 software was used to perform all the calculations. The results obtained show that the bond length obtained using RHF has the lowest average value of 1.072Å and that obtained using DFT has the lowest average value of 1.085Å in gas phase. In Methanol, it is observed that at RHF level, the lowest average value was 1.075Å and at DFT level was 1.087Å. This shows that the values are a bit higher in methanol than in gas phase which implies that the bonds will be slightly stronger in gas phase than in methanol. The strongest bonds in tetracene molecule are those of C20-H28, C23-H29 and C24- H30 in both gas and methanol. The weakest bonds are those of C6-C12 and C6-C14.The bond angles were found to be so closed to 1200 at both levels of theory for all basis sets used suggesting that the molecule is planar benzene in which the C atoms are sp2 hybridized. The calculated HOMOLUMO energy gap shows that the molecule will be slightly more stable in chemical reaction in gas phase than in methanol. DFT values of the energy gap appeared to be closer to the reported experimental value of 2.6eV than those obtained by RHF. The atomic charges distribution was found to be very sensitive to the basis sets which presumably occur due to polarization. From the results obtained for vibrational frequencies, it shows that tetracene molecule would be more stable in gas phase that in methanol as a result of no imaginary frequency found in gas phase. This confirms the stability of the molecule as stated in the results of HOMO-LUMO energy gap. The calculated vibrational frequencies show that the most intense frequency was obtained to be 924.9862cm-1 at 146.7973KM/mole by RHF/3-21G in gas phase while at B3LYP/3-21G, it has the most intense frequency of about 474.1260cm-1 at 390.1077.2845MK/mole in methanol.Keywords: Optimixation, Methanol, Gas, Frequency, Tetracen

Strategies for sustainable rural development programs in Bauchi state, Nigeria

This study reviewed the problems and strategies for achieving sustainable rural development with particular emphasis to Bauchi state, Nigeria. The problems ranged from economic to sociological in dimensions. The strategies however include the means of improving employment opportunities of the poor, investment in human capital, increasing access to productive assets, raising the return on assets and supplementing resources with transfers and safety nets. Thus, rural development programmes in Bauchi state Nigeria, have to be sustainable, if their anticipated impact is to be felt