Thiophene-2-carbonyl azide
نویسندگان
چکیده
منابع مشابه
Thiophene-2-carbonyl azide
The title compound, C5H3N3OS, is almost planar (r.m.s. deviation for the ten non-H atoms = 0.018 Å) and forms an extended layer structure in the (100) plane, held together via hydrogen-bonding inter-actions between adjacent mol-ecules. Of particular note is the occurrence of RC-H⋯N(-)=N(+)=NR inter-actions between an aromatic C-H group and an azide moiety which, in conjunction with a complement...
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In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
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Monoand poly-nuclear metal carbonyls, and substituted analogues, have been analysed in the presence of N3 − ions by negative-ion electrospray mass spectrometry. Most complexes yield the appropriate isocyanate-containing anions by conversion of a CO ligand to an NCO one with elimination of N2. In some cases [M+N3] − ions are observed; for species such as H2Os3(CO)10 or Ru5C(CO)15 these arise fro...
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A theoretical study of the kinetics and mechanism of second-order intermolecular C.) cloadd it ion of 2-Ethyny1-2,3-Dihydrofurane and Phenyl Azide was performed using DFT method at 101.111 le) cl of theory with 6-31 PrEG(d,p) basis set at 298.15K. Equilibrium molecular geometries and harmonic ) ihrational frequencies ofthe reactants, transition state, and product were calculated. The kinetic an...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section E Structure Reports Online
سال: 2013
ISSN: 1600-5368
DOI: 10.1107/s1600536813019740