Substituted Diorganotin(IV) O,O’-Alkylene Dithiophosphates: Synthesis and Spectral Aspects

Six new substituted diphenyltin(IV) O,O′-alkylene dithiophosphates, (C₆H₅)₂Sn(X)S(S) POGO [G = —CH₂C(CH₃)₂CH₂—, X = Cl (1), SCN (3), ClO₄ (5); G = —CH₂C (C₄H₉)(C₂H₅)CH₂—, X = Cl (2), SCN (4), ClO₄ (6)], were synthesized by the reaction of the corresponding ammonium salts of the O,O’-alkylene dithiophosphates with an appropriate organotin(IV) chloride. The compounds were characterized on the basis of elemental and spectral analyses (ESI mass spectrometry, IR, ¹H, ¹³C, ³¹P, and ¹¹⁹Sn NMR). The presence of a four-coordinated Sn atom and monodentate O,O’-alkylene dithiophosphate moiety in compounds 1–4 as well as bidentate O,O’-alkylene dithiophosphate unit in compounds 5,6 is established.     

Statistical Optimization for Succinic Acid Production from E. Coli in a Cost-Effective Medium

Response surface methodology (RSM) was employed for optimization of medium components and cultural parameters in cost effective cane molasses based medium for attaining high yield of succinic acid. The important factors obtained by “one-variable-at-a-time-approach” (cane molasses, corn steep liquor, sodium carbonate, and inoculum density) were further optimized by RSM. The optimum values of the parameters obtained through RSM (cane molasses 12.5%, corn steep liquor 7.5%, and sodium carbonate 25 mM) led to almost double yield of succinic acid (15.2 g/l in 36 h) as against “one-variable-at-a-time-approach” (7.1 g/l in 36 h) in 500-ml anaerobic bottles containing 300-ml cane molasses based medium. Subsequently, in 10-l bioreactor succinic acid production from Escherichia coli was further improved to 26.2 g/l in 30 h under conditions optimized through RSM. This fermentation-derived succinic acid will definitely help in replacing existing environmentally hazardous and cost-intensive chemical methods for the production of succinic acid.     

Unsteady state heat flow in epidermis and dermis of a human body

We investigate the unsteady state temperature distribution in human skin where subcutaneous tissues are not present. The mathematical model is employed for a onedimensional unsteady state case, taking the blood mass flow rate and metabolic heat generation variable with respect to the position in the dermis. The metabolic heat generation depends on the tissue temperature. The thermal conductivity is taken constant but different in two layers. The problem has been solved using Laplace transform and Bessel functions. Numerical results for a simple case are discussed.     

Transfer of charge in liquid alloys

Hard sphere diameters of liquid alkali metal alloys (Na-Cs and K-Rb) are calculated at 373 K ensuring the minimum Helmholtz free energy of the system. These diameters are then used to fix the packing density of the alloy. On alloying, the hard sphere diameters of Na in Na-Cs and K in K-Rb alloys expand whereas those of Cs and Rb contract.     

Sub-barrier fission fragment angular distributions for the system19F+232Th

The measurements of fission fragment angular distributions for the system¹⁹F+²³²Th have been extended to the sub-barrier energies of 89.3, 91.5 and 93.6 MeV. The measured anisotropies, within errors are nearly the same over this energy region. However, the deviation of the experimental values of anisotropies from that of standard statistical model predictions increases as the bombarding energy is lowered.     

Optical Emission Spectroscopy of Carbon Clusters Produced in a Hollow Cathode Sputter Source

A hollow cathode sputter source is developed to trace the production of carbon clusters and study the influence of discharge current and argon gas pressure on cluster production using an optical emission spectroscopic technique. Optical emission spectra from the hollow cathode source reveal the production of the C₂ Swan band. The sputter source is optimized for the maximum carbon cluster yield. The vibrational temperature analysis of the C₂ cluster is carried out using the Boltzmann plot method. The dependence of vibrational temperature on argon gas pressure is discussed and the dominant method for C-C association in the glow discharge is suggested.     

Higher-order cone-pseudoconvex, quasiconvex and other related functions in vector optimization

Recently Bhatia (Optim. Lett. doi:10.1007/s11590-010-0248-0, 2010) introduced higher-order cone-convex functions and used them to obtain higher-order sufficient optimality conditions and duality results for a vector optimization problem over cones. The concepts of higher-order (strongly) cone-pseudoconvex and cone-quasiconvex functions were also defined by Bhatia (Optim. Lett. doi:10.1007/s11590-010-0248-0, 2010). In this paper we introduce the notions of higher-order naturally cone-pseudoconvex, strictly cone-pseudoconvex and weakly cone-quasiconvex functions and study various interrelations between the above mentioned functions. Higher-order sufficient optimality conditions have been established by using these functions. Generalized Mond–Weir type higher-order dual is formulated and various duality results have been established under the conditions of higher-order strongly cone-pseudoconvexity and higher-order cone quasiconvexity.     

Evaluation of binary QSAR models derived from LUDI and MOE scoring functions for structure based virtual screening

In today's world of high-throughput in silico screening, the development of virtual screening methodologies to prioritize small molecules as new chemical entities (NCEs) for synthesis is of current interest. Among several approaches to virtual screening, structure-based virtual screening has been considered the most effective. However the problems associated with the ranking of potential solutions in terms of scoring functions remains one of the major bottlenecks in structure-based virtual screening technology. It has been suggested that scoring functions may be used as filters for distinguishing binders from nonbinders instead of accurately predicting their binding free energies. Subsequently, several improvements have been made in this area, which include the use of multiple rather than single scoring functions and application of either consensus or multivariate statistical methods or both to improve the discrimination between binders and nonbinders. In view of it, the discriminative ability (distinguishing binders from nonbinders) of binary QSAR models derived using LUDI and MOE scoring functions has been compared with the models derived by Jacobbsson et al. on five data sets viz. estrogen receptor alphamimics (ERalpha_mimics), estrogen receptor alphatoxins (ERalpha_toxins), matrix metalloprotease 3 inhibitors (MMP-3), factor Xa inhibitors (fXa), and acetylcholine esterase inhibitors (AChE). The overall analyses reveal that binary QSAR is comparable to the PLS discriminant analysis, rule-based, and Bayesian classification methods used by Jacobsson et al. Further the scoring functions implemented in LUDI and MOE can score a wide range of protein-ligand interactions and are comparable to the scoring functions implemented in ICM and Cscore. Thus the binary QSAR models derived using LUDI and MOE scoring functions may be useful as a preliminary screening layer in a multilayered virtual screening paradigm.     

Structural Changes Induced by Quinones: High-Resolution Microwave Study of 1,4-Naphthoquinone

1,4-Naphthoquinone (1,4-NQ) is an important product of naphthalene oxidation, and it appears as a motif in many biologically active compounds. We have investigated the structure of 1,4-NQ using chirped-pulse Fourier transform microwave spectroscopy and quantum chemistry calculations. The rotational spectra of the parent species, and its ¹³C and ¹⁸O isotopologues were observed in natural abundance, and their spectroscopic parameters were obtained. This allowed the determination of the substitution r_s, mass-weighted r_m and semi-experimental r_e^SE structures of 1,4-NQ. The obtained structural parameters show that the quinone moiety mainly changes the structure of the benzene ring where it is inserted, modifying the C−C bonds to having predominantly single or double bond character. Furthermore, the molecular electrostatic surface potential reveals that the quinone ring becomes electron deficient while the benzene ring remains a nucleophile. The most electrophilic areas are the hydrogens attached to the double bond in the quinone ring. Knowledge of the nucleophilic and electrophilic areas in 1,4-NQ will help understanding its behaviour interacting with other molecules and guide modifications to tune its properties.