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A novel, convenient and economical method was developed for the anodic thiocyanation of nitrogen-containing aromatic and heteroaromatic compounds by constant potential electrolysis of potassium thiocyanate in an undivided cell under mild condition (25°C, Pt anode, CH3CN) with yields up to 91%. The products were characterized by spectroscopic methods and a mechanism was deduced from voltammetry studies. The salient features of proposed procedure ensures mild reaction conditions, shortest reaction time, accelerated rate, high yield, cost-effectiveness, selectivity, and simple work up procedure, Which provide additional advantages in the context of green chemistry. [ABSTRACT FROM AUTHOR]

Clean, practical, and efficient electrochemical synthesis of pharmaceutically relevant 4H-pyran derivatives by one-pot three-component combination of an aryl aldehyde, malononitrile, and a dicarbonyl compoundis developed. The synthesis is performed in ethanol with lithium perchlorate as a supporting electrolyte in an undivided cell on a platinum electrode under constant potential electrolysis conditions. [ABSTRACT FROM AUTHOR]

The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of − 1.486, − 30.889, and − 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be − 0.991, − 6.999, and − 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes. [ABSTRACT FROM AUTHOR]

• One dimensional potential energy scanning has been performed. • Effect of HCl on the vibrational spectra has been computed. • Electronic structure and HOMO–LUMO energies were computed. • NBO analysis has been performed. We have performed a comprehensive analysis of the conformational and vibrational spectroscopic properties of Diphenhydramine in the gas phase using potential energy scanning calculations at DFT/B3LYP/6-31++G(d, p) level of theory which identified three different conformational structures. The influence of hydrochloride (HCl) on the energy profile and vibrational frequencies of the most stable conformational structure was investigated. The presence of HCl showed a decrement in the energy by -460.8312 a.u. confirming DPH HCl structurally more stable than isolated DPH. Normal coordinate analysis (NCA) was employed to compute the total potential energy distribution for both the most stable conformational structure and the HCl complex. The results indicate that the DFT-computed vibrational frequencies are in good agreement with previously reported values. HOMO and LUMO was conducted to study the transition profile of the molecule. Additionally, NBO calculations were performed to ensure the stability of electronic structures at the same level of theory. [Display omitted] [ABSTRACT FROM AUTHOR]