Deen Dayal Upadhyay Gorakhpur University

About: Deen Dayal Upadhyay Gorakhpur University is a education organization based out in Gorakhpur, Uttar Pradesh, India. It is known for research contribution in the topics: Thermal decomposition & Lymnaea acuminata. The organization has 1032 authors who have published 1591 publications receiving 21734 citations. The organization is also known as: Gorakhpur University.

A computational study on kinetics, mechanism and thermochemistry of gas-phase reactions of 3-hydroxy-2-butanone with OH radicals

Abstract: Theoretical investigation has been carried out on the kinetics and reaction mechanism of the gas-phase reaction of 3-hydroxy-2-butanone (3H2B) with OH radical using dual-level procedure employing the optimization at DFT(BHandHLYP)/6-311 ++G(d,p) followed by a single-point energy calculation at the CCSD(T)/6-311 ++G(d,p) level of theory. The pre- and post reactive complexes are also validated at entrance and exit channels, respectively. Thus reaction may be proceed via indirect mechanism. The intrinsic reaction coordinate (IRC) calculation has also been performed to confirm the smooth transition from a reactant to product through the respective transition states. The rate coefficients were calculated for the first time over a wide range of temperature (250–450 K) and described by the following expression: kOH = 7.56 × 10−11exp[ −(549.3 ± 11.2)/T] cm3 molecule−1s−1. At 298 K, our calculated rate coefficient 1.20 × 10−11 cm3 molecule−1 s−1 is in good agreement with the experimental results. Our calculation indicates that H-abstraction from α-C-H site of 3H2B is the dominant reaction channel. Using group-balanced isodesmic reactions, the standard enthalpies of formation for 3H2B and radicals generated by hydrogen abstraction are reported for the first time. The branching ratios of the different reaction channels are also determined. Also, the atmospheric lifetime of 3H2B is also calculated to be 1.04 days.

Syntheses and spectroscopic studies of mono(cyclopentadienyl)titanium(IV) Schiff base complexes

Abstract: Schiff base complexes of trichloro(cyclopentadienyl)titanium(IV) having the general formulae CpTiCl3SB and CpTiCl(SB') (where SB=Schiff bases derived from thiocarbohydrazide and benzaldehyde,m-nitrobenzaldehyde,p-nitrobenzaldehyde, acetophenone,p-hydroxyacetophenone, anisaldehyde, cinnamaldehyde and vanilline; SB'H2=Schiff bases derived from thiocarbohydrazide and salicylaldehyde, oro-hydroxyacetophenone) have been synthesized by reaction of appropriate Schiff base with trichloro(cyclopentadienyl)-titanium in anhydrous dichloromethane. The complexes were characterized by elemental analysis, electrical conductance, magnetic measurements and spectral (electronic, i.r. and1H n.m.r.) studies. Proton n.m.r. spectra indicate that there is rapid rotation of the cyclopentadienyl ring around the metal-ring axis on the n.m.r. time scale at 25°C.

Application of superhalogens in the design of organic superconductors

Abstract: Bechgaard salts, (TMTSF)2X (TMTSF = tetramethyl tetraselenafulvalene and X = complex anion), form the most popular series of organic superconductors. In these salts, TMTSF molecules act as a super-electron donor and X as an acceptor. We computationally examined the electronic structure and properties of X in commonly used (TMTSF)2X (X = NO3, BF4, ClO4, PF6) superconductors and noticed that they belong to the class of superhalogens due to their higher vertical detachment energy than halogen anions. This prompted us to choose other superhalogens such as X = BO2, BH4, B2F7, and AuF6 and study their (TMTSF)2X complexes. Our findings suggest that these complexes behave more or less similar to those of the established (TMTSF)2X superconductors, particularly for X = BO2 and B2F7. We, therefore, believe that the concept of superhalogens can be successfully applied to the design of novel organic superconductors.

Lithiated Graphene Quantum Dot and its Nonlinear Optical Properties Modulated by a Single Alkali Atom: A Theoretical Perspective

Abstract: The functional modification in graphene leads to novel characteristics. We study a lithiated graphene quantum dot (LiG) and adsorption of a single alkali atom (M = Li, Na, and K) on its surface usi...