Abstract Besides the mode of inheritance, knowledge chromosome location and allelic relationships are essentials towards a successful deployment stacking divergent disease resistance genes for given pathogen in breeding programs. Powdery mildew oats, to which 11 major host Avena sativa L. have been characterized so far, is prevalent fungal crop Northwestern Europe. In present study, gene Pm3 wa...

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’...

The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overto...

In the title compound, C(21)H(15)F(3)N(2), the benzene ring bonded to the central C atom forms dihedral angles of 77.5 (7) and 89.0 (5)°, respectively, with the remaining two benzene rings. Weak inter-molecular C-H⋯F hydrogen bonds link the mol-ecules into chains propagated in [101]. The crystal packing exhibits weak π-π inter-actions as evidenced by relatively short distances between the centr...

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EH...

In the title compound, C(18)H(11)BrN(6), the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromo-phenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak inter-molecular C-H⋯N and C-H⋯Br hydrogen-bonding inter-actions and π-π stacking [centroid-centroid distances = 3.7971 (17) and 3.5599 (...

Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play...

Using vo1tammetric technique with a rotating disk electrode, the anodic oxidation of carbazole in aqueous H2S04 ethanol mixtures was shown to proceed under diffusion and electron transfer control conditions. Electro-oxidation involves one electron transfer; electrode passivation occurs due to the formation of a poorly soluble product. By means of the SCF MO LCAO INDO, AMI-UHF and PM3-UHF method...