Deuterium substitution on two ortho-substituted-OCH2-fragments in Nitro-Benzo-9-Crown-3 induces low frequency shifts, positive mnDCj, in all 13C NMR resonances which is an indication of the increased shielding in this crown ether. The magnitude of these shifts vary from 15DC7=716 to 54D<...

Inspired by the concept of multivalency in living systems, two mechanically interlocked molecules have been conceived that incorporate not once or twice but thrice the features of a pH-switchable [2]rotaxane with two orthogonal recognition sites for dibenzo[24]crown-8 (DB24C8), and 2,3-dinaphtho[24]crown-8 (DN24C8)-one a dialkylammonium ion (CH(2)NH(2)(+)CH(2)) and the other a bipyridinium dica...

Reaction of readily available 2-formyl -1-methyl-5-nitroimidazole (1) with 4-substituted-2-hydrazinothiazoles (2) afforded 2-formyl-l-methyl-5- nitroimidazole 4-substituted -2- thiazolylhydrazones (3). Reaction of thiochromitn-4-one (4) with thiosemicarbazide gave thiochroman-4- one thiosemicarbazone (5). Reaction of compound 5 with clc- haloaldehyde or ketones y ielded thiochroman--#-one ...

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...

The title compound, C(23)H(23)NO(5)·CH(2)Cl(2), was obtained via the alkyl-ation of the 12-hydr-oxy-2,3,8,9-tetra-methoxy-benzo[c]phenanthridine salt. The benzo[c]phenanthridine ring system is essentially planar, with a mean out-of-plane deviation of 0.026 Å. A dicloromethane mol-ecule of solvation is present and located between the sheets of phenanthridine mol-ecules, preventing any significan...

Single crystals formed from hydrogen-bonding supramolecular cations of o-aminoanilinium (HOPD)­crown ethers, (HOPD)([12]crown-4), (HOPD)([15]crown-5), and (HOPD)([18]crown-6), and one-electron-reduced [PMo12O40] Keggin-type clusters were synthesized. The crystal structures and dielectric responses of the three new compounds (HOPD)4([12]crown-4)4[PMo12O40]¢4CH3CN (1), (HOPD)4([15]crown-5)4[PMo12...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...