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Spectral studies of (DB-TTF)(C3H2N3O3) salt-normal vibrations and intramolecular excitations

Barszcz B., Łapiński A., Graja A., Dutkiewicz G., Borowiak T., Flakina A. M., Lyubovskaya R. N.

Scientific Bulletin. Physics / Lodz University of Technology

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2006

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Vol. 26

47-53

EN

Charge transfer salt based on dibenzotetrathiafulvalene (DB-TTF) and the isocyanuric acid anion (C3H2N3O3)- was synthezided and characterized by spectral methods. The (DB-TTF)(C3H2N3O3) salt is a semiconductor with Eg=0.27 eV down to the 100K. The unit cell of (DB-TTF)(C3H2N3O3) salt is monoclinic, space group C2/m, a=23.865(11) Å, b=9.415(4) Å, c=3.701(3) Å, β=96.17(6)°, Z=2. Raman and absorption spectra of the investigated salt were analyzed using the density functional theory. On the base of these calculations an assignement of the vibrational and electronic features was proposed.

PL

Praca zawiera wyniki badań soli (DB-TTF)(C3H2N3O3) w tym dane dotyczące struktury krystalograficznej, przewodnictwa stałoprądowego oraz badań spektroskopowych (spektroskopia rozpraszania Ramana i spektroskopia absorpcyjna w zakresie od podczerwieni do ultafioletu). Widma eksperymentalne zinterpretowano w oparciu o wyniki obliczeń ab initio przeprowadzonych dla molekuły DB-TTF (neutralnej), kationu DB-TTF+ oraz anionu (C3H2N3O3)-. Ponadto przeprowadzono obliczenia wzbudzeń wewnątrzmolekularnych obydwu komponentów soli co pozwoliło na interpretację widm w zakresie UV-Vis-NIR. Analizując szczegółowo drgania normalne stwierdzono obecność dwóch typów molekuł donora w strukturze, ponadto dzięki badaniom przewodnictwa wykazano półprzewodnikowy charakter soli.

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Synthesis and Structure of N,N'-Diaryl Derivatives of trans-1,2-Diaminocyclohexane

Kwit M., Kubicki M., Borowiak T., Gawroński J.

Polish Journal of Chemistry

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2003

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Vol. 77 / nr 11

1669-1682

EN

Synthesis of N,N_-diaryl derivatives of trans-1,2-diaminocyclohexane (DACH) by palladium- catalyzed aromatic nucleophilic substitution reactions is described. The conformation of the N-acetylated N,N_-diaryl derivatives of DACH has been studied by the computational, circular dichroism and X-ray diffraction methods. Reversal of the relative orientation of the N-aryl residues due to N-acetylation has been established.

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Structure of Pyridine-2-azo-p-phenyltetramethylguanidine

Borowiak T., Dutkiewicz G., Binkowska I., Jarczewski A.

Polish Journal of Chemistry

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2003

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Vol. 77 / nr 11

1427-1435

EN

Replacement of dimethylamino group in pyridine-2-azo-p-dimethylaniline (PADA) by a stronger electron - releasing tetramethylguanidil (TMG) group forms a new complexing agent, pyridine-2-azo-p-phenyltetramethylguanidine (PAPT). The substitution does not enhance the expected complexing ability of PAPT in comparison with that of PADA. For steric reasons the tetramethylguanidil substituent CN3 and phenyl ring are not coplanar, which makes the resonance between them limited. This manifests in small contribution of quinoid form in the canonical structure distribution. The additivity of angular parameters in the phenyl ring is preserved.

4

REaction of N-Arylbenzamidines with Arenenitrile N-Oxides

Szczepankiewicz W., Borowiak T., Kubicki M., Suwiński J., Wagner P.

Polish Journal of Chemistry

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2002

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Vol. 76 / nr 8

1137-1142

EN

Looking for a method of 4-arylamino-4-aryl-3-aza-3-buten-2-one oximes preparation a reaction of N-arylbenzamidines with arenenitrile N-oxides (generated in situ form oximoyl chlorides) has been performed to produce unstable 5-amino-4,5-dihydro-1,2,4-oxadiazoles,which under aqueous acidic conditions hydrolyzed to acyclic N-benzoyloxy-N'-arylareneamidines. Structure of one of the latter compounds has been confirmed by X-ray analysis.

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Cine-Substitution of Nitro Group in 1-Aryl-2-methyl-4-nitroimidazoles by Thiols; X-ray Diffraction Proof for the Product Structure

Suwiński J., Świerczek K., Wagner P., Kubicki M., Borowiak T.

Polish Journal of Chemistry

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2001

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Vol. 75, nr 5

639-647

EN

1-Aryl-2-methyl-4-nitroimidazoles react with 2-amino- or with 2-hydroxyethanethiols to give products of cine-substitution of the nitro group. 5-(2_-Hydroxyethylthio)-2- methyl-1-phenylimidazole has been isolated as a free base, other products in the form of dipicrates. A structure of 5-(2_-aminoethylthio)-2-methyl-1-phenylimidazole dipicrate was proved by X-ray diffraction.

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Crystal and Molecular Structures of Two N-Derivatives of Succinimide: N-(1-Phenyl-4-imidazolyl)succinimide and N-Benzylsuccinimide

Kubicki M., Borowiak T., Suwiński J., Wagner P.

Polish Journal of Chemistry

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2000

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Vol. 74, nr 12

1789-1791

EN

The crystal structures of two N-derivatives of succinimide, N-(1-phenyl-4-imidazolyl) succinimide, C13H11NO2 (1) and N-benzylsuccinimide, C11H11NO2 (2) have been determined by X-ray structure analysis of single crystals. In both compounds the succinimide rings are approximately planar and carbonyl oxygen atoms are coplanar with the ring planes. The dihedral angle between succinimide and imidazole ring planes in 1 is 71.9(1), while in 2 the dihedral angle between the planar fragments equals 83.82(6). In both structures the crystal packing is determined by van der Waals forces and weak C–HO hydrogen bonds.