where Xis called the nucleophile, RjR2R3ZY the substrate and Ythe leaving group. The substrate structure, the nature of the nucleophile, of the reaction center Z and of the leaving group, and the nature of the solvent are important factors of the overall rate of reaction. Now, experimentsare available for studying solvated ions in the gas-phase, it is possible to explore the transition state in...

Organic radicals with fluorescence from doublet-spin energy manifolds circumvent efficiency limits singlet–triplet photophysics in organic light-emitting diodes (OLEDs). The singly occupied molecular orbital (SOMO) enables the higher potential performance. SOMO also presents substantially lower frontier orbitals compared to conventional fluorescent emitters for device operation, which can cause...

The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time depend...

Two polyoxometalate Keggin-type anions, alpha-PM12O40(3-) (M = Mo, W), were transferred to the gas phase by electrospray; their electronic structure and stability were probed by photoelectron spectroscopy. These triply charged anions were found to be highly stable in the gas phase with large adiabatic electron detachment energies of 1.7 and 2.1 eV for M = Mo and W, respectively. The magnitude o...

Synthesis of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide (APHT) was attempted. Elemental analysis and NMR spectra were used to ascertain its formation. Torsional potential energy scans for all five rotating bonds made get approximate dihedral angles. UV–Vis measured APHT methylene)-N-methylhydrazinecarbothioamide (APMHT). Their anticancer activity determined experimentally, huma...

An improved density matrix functional [correction to Buijse and Baerends functional (BBC)] is proposed, in which a hierarchy of physically motivated repulsive corrections is employed to the strongly overbinding functional of Buijse and Baerends (BB). The first correction C1 restores the repulsive exchange-correlation (xc) interaction between electrons in weakly occupied natural orbitals (NOs) a...

The geometric structures, electronic and molecular properties of the novel ionic paramagnetic ruthenium(III) complex-bis[1-butyl-2-(diphenylphosphanyl)-3-methylimidazolium]tetrachloridoruthenium(III) hexafluorophosphate, which was synthesized experimentally very recently, are investigated by means of first-principles calculations. The molecular structures consistent with the experiment were obt...

1N-methyl-1S-methyl-2-nitroethylene (NMSM) is an important intermediate in the synthesis of anti-ulcer drug Ranitidine. NMSM is a push pull alkene equivalent to glycine possessing both electron-donating and withdrawing nitro group at both ends of olefinic bond. The solid phase FT-IR and FT-Raman spectra of NMSM have been recorded in the region 4000-400cm and 3500-100cm, respectively. The molecu...