FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π–π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation.     

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

In this work, we will report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV spectral analysis of 2-chlorobenzonitrile (2-ClBN). The FT-IR solid phase (4000-400 cm(-1)), and FT-Raman spectra (3500-50 cm(-1)) of 2-ClBN was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2-ClBN in the ground state have been calculated by using the density functional methods (BLYP, B3LYP) with 6-31G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* anti bonding orbitals and E2 energies confirms the occurrence of ICT (Intra molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. Finally calculated results were applied to simulated Infrared and Raman spectra of the title compound which show good agreement with observed spectra.     

Amplitude analysis of the B+/--->phiK*(892)+/- decay

We perform an amplitude analysis of B+/--->phi(1020)K*(892)+/- decay with a sample of about 384 x 10(6) BB[over ] pairs recorded with the BABAR detector. Overall, twelve parameters are measured, including the fractions of longitudinal fL and parity-odd transverse f perpendicular amplitudes, branching fraction, strong phases, and six parameters sensitive to CP violation. We use the dependence on the Kpi invariant mass of the interference between the JP=1(-) and 0+ Kpi components to resolve the discrete ambiguity in the determination of the strong and weak phases. Our measurements of fL=0.49+/-0.05+/-0.03, f perpendicular=0.21+/-0.05+/-0.02, and the strong phases point to the presence of a substantial helicity-plus amplitude from a presently unknown source.     

Role of a Repeated Hexapeptide Motif GIHFAP Near C-terminus in Assembly, Stability, and Activity of “HCH Dehydrochlorinase LinA”

Enzyme “hexachlorocyclohexane (HCH) dehydrochlorinase LinA” mediates first step of aerobic microbial degradation of a chlorinated insecticide γ-HCH. The archetypal LinA-type1 consists of 156 amino acids that include a directly repeated hexapeptide motif GIHFAP at positions 141–146 and 148–153. Analysis of a series of LinA mutants, containing none, one, two, or three units of this repeated motif revealed that two units, as present in wild-type LinA, are required for its optimal activity and stability. Moreover, the presence of a bend in its secondary structure due to a proline residue that precedes the distal repeated unit contributes to enhanced LinA activity.     

带有随机波动率的交换期权定价

通过利用计价单位的变换及等价鞅测度,得到了在随机波动率下的交换期权定价公式.     

Pion-proton elastic scattering at 200 GeV/c

Recent measurements of differential and elastic cross-sections, slope parameters and ratios of the real and imaginary parts of the forward scattering amplitudes for pion-proton elastic scattering at 200 GeV/c have been fitted by using a simple Regge pole model with phenomenological residue functions. The computed results for total cross-sections have also been compared with the experimental data.     

Microdetermination of spermidine, 1,3-diaminopropane,and p-phenylenediamine with chloranil

Spermidine, 1,3-diaminopropane, and p-phenylenediamine form molecular complexes with chloranil at pH 9. The composition and stability of these complexes have been studied spectrophotometrically. The results indicate that complexes were of 1:1 type and their stability increases with the basicities. The method of complexation was used to determine spectrophotometrically a ppm amount of SD, DAP, and PhDA in solution. The accuracy and precision of the method were found to be very high.     

Simple regge pole model for the reactionπ − p →η’n

The most recently measured differential cross-section data forπ ⁻ p → η’n has been fitted by using a simple Regge pole model with phenomenological residue functions. It has also been observed that this inelastic process has the scaling property.     

Synthesis and absolute configuration of (+)-2,3,3-trimethyl-2-hydroxybutanoic acid

The absolute configuration of (+)-2,3,3-trimethyl-2-hydroxybutanoic acid, a key intermediate in the synthesis of the HIV-protease inhibitor 1a (isomer A), has been confirmed as (R) on the basis of X-ray analysis.