Geometrical and energetic DFT calculations as well as GIAO and NICS chemical shifts have been calculated for 1H-azepine and 5H-dibenz[b,f]azepine and their cations. The last compound has been studied experimentally by 1H and 13C NMR in neutral and acidic conditions establishing that the cation corresponds to an N-protonated structure. The conclusion is that the neutral molecules are antiaromati...

NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of alpha-cypermethrin has been scanned using molecular dynamics and complemented with functional de...

1-{β-[3-(4-Methoxy-phenyl)propoxy]-4-methoxyphenethyl}-1H-imidazole hydrochloride 7, or SKF-96365, was synthesized in four steps with an overall yield of 9%. The structure of 7 was confirmed by 1H-, 13C-NMR, HRMS, and elemental analysis. The intermediates 3 and 4 were also isolated and characterized by 1H-, 13C-NMR, and HRMS.

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...

The structure of a novel antibiotic, epiderstatin, was determined as 4-[3-((Z)-3,5-dimethyl-2-oxopiperidin-6-ylidene)-2-oxopropyl]-2, 6-piperidinedione by spectroscopic analyses of 1H NMR, 13C NMR, 1H-1H correlation spectroscopy (COSY), 13C-1H COSY, heteronuclear multiple bond correlation spectroscopy, UV and IR spectra. The antibiotic belongs to the glutarimide antibiotics, however, the charac...

in this research, the tacticity and microstructure of polyvinyl chloride (pvc) were studied through back bone methylene and methine carbons and protons splitting by carbon (13c nmr), proton (1h nmr) and two-dimensional (2dnmr) nulear magnetic resonance spectroscopy in deuterated etrahydrofuran.polyvinyl chloride was synthesized by emulsion polymerization of vinyl chloride (vcm) under pressure t...

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...

a new series of n-[2-(1h-1,2,3-benzotriazol-1-yl)ethyl]-4-(substitutedphenyl)-3-chloro-2-oxo-1-iminoazetidine, compounds 4(a-j) were synthesized. the structures of all the synthesized compounds were confirmed by chemical and spectral analyses such as ir, 1h nmr, 13c nmr and fab-mass. the compounds 4(a-j) were screened for their antibacterial, antifungal and antitubercular activities and gave ac...

UNLABELLED BACKGROUND Chalcones are ubiquitous natural compounds with a wide variety of reported biological activities, including antitumoral, antiviral and antimicrobial effects. Furthermore, chalcones are being studied for its potential use in organic electroluminescent devices; therefore the description of their spectroscopic properties is important to elucidate the structure of these mol...

13C-enriched deoxyribonucleosides have been isolated from the DNA of Algal cells grown in an atmosphere of 90% 13C-labelled carbon dioxide. The 13C enriched DNA was quantitatively hydrolysed with DNase I, snake venom phosphodiesterase I and alkaline phosphatase of intestinal mucosa. The resulting deoxyribonucleosides were separated by preparative reversed-phase high pressure liquid chromatograp...