Search results for "Crystal"
showing 10 items of 22886 documents
Bonding Trends in Lewis Acid Adducts of S4N4 — X-Ray Structure of TeCl4×S4N4.
2006
Tetrasulfur tetranitride and tellurium tetrachloride react in dichloromethane to form a 1:1 adduct TeCl4·S4N4 (1). The crystal structure of 1 shows that TeCl4 is bonded to the S4N4 ring through a Te–N linkage. As a consequence, the transannular S···S bonds in S4N4 are broken and the molecule assumes an open, monocyclic conformation. The Te–N bond of 2.16(1) A is slightly longer than the single bond. The S–N bonds span a range of 1.55(1)–1.67(1) A. The adduct 1 was also characterized by mass spectrometry and Raman spectroscopy. The bonding and spectroscopic properties of 1 are compared by DFT calculations at the B3PW91/(RLC ECP) level of theory with those of BF3·S4N4 (2), SO3·S4N4 (3), AsF5·…
G2(MP2) study of the substituent effects in the H3BXHnMe3−n (X=N, P; n=0–3) donor–acceptor complexes
1998
Abstract The complexation energies of H 3 BXH n Me 3− n (X=N, P; n =0–3) donor–acceptor complexes have been investigated at the G2(MP2) level of theory. MP2(Full)/6-31G(d) optimized geometries and G2(MP2) calculated complexation energies are in good agreement with experiment. Increasing methyl substitutions on `X' donor atom augments both the basicity of XH n Me 3− n Lewis bases and the stability of complex. The NBO partitioning scheme suggests that there is no correlation between the charge transfer and the complexation energies.
[5,10,15,20-Tetrakis(4-tert-butylphenyl)-porphyrinato-κ4N] zinc(II) toluene solvate
2007
The structure of the title compound, [Zn(C60H60N4)]·C7H8, represents a typical clathrate containing a host molecule of [5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrinato]zinc(II) and a toluene guest molecule. The Zn atom occupies an inversion center and exhibits ideal square-planar coordination, while the porphyrin group remains perfectly flat. The toluene molecule lies on an inversion center and is disordered.
Synthesis, characterization and crystal structure of 2-dicyanomethylene-1,3-bis(ferrocenylmethyl)-1,3-diazolidine
1993
By reaction of N,N′-ethylenebis(ferrocenylmethylamine)1 with tetracyanoethylene in dichloromethane the yellow compound 2-dicyanomethylene-1,3-bis(ferrocenylmethyl)-1,3-diazolidine 2 can be isolated. The single-crystal structure of 2 has been determined. It crystallizes in the non-centrosymmetric trigonal space group P3221, a= 12.255(2), c= 13.831(7)A, Z= 3. Refinement of the atomic parameters by least-squares techniques gave a final R factor of 0.038 (R′= 0.034) for 1782 observed reflections having I > 2.5δ(I). Anomalous values of the bond distances and the vinyl carbon chemical shift in the 13C NMR spectrum of 2 are explained on the basis of a polarization due to a combination of the elect…
Substituent effects on the gas-phase basicities of4-x-acetophanes and 4-x-2,6-dimethylacetophenones: a comparison with solution basicities
1997
Abstract The behaviour towards gas-phase protonation of a series of 2,6-dimethyl-4-X-acetophenones DM1 exhibits strong similarities with that of the corresponding 4-X-acetophenones 1 . A comparison with previous basicity data in solution and AM1 semiempirical calculations suggest that the X-dependent rotation of the probe group out of the plane of the aromatic ring caused by the two ortho methyls is of minor importance in influencing the substituent effect on the gas-phase basicity of DM1 ; on the contrary, it could heavily affect the solvatability and thus be responsible for the observed behaviour of DM1 in strongly acidic media.
Bis- and trisporphyrin bio-inspired models for bacterial antennas and photosystems
2011
This review presents the synthetic aspects and photophysical properties of trimeric systems constructed with a first unit consisting of a cofacial porphyrin and then of another porphyrin attached as a side arm. Two scenarios are dealt with. The first one is the case where the three chromophores are different, called donor 1–donor 2–acceptor, specifically where the cofacial fragment is composed of donor 1 and donor 2, and the side arm is the acceptor. They are considered as models for the apo-proteins used in the LH II (light harvesting device) in the purple photosynthetic bacteria. The second one is the case where the chromophores of the cofacial bisporphyrin residue are identical and are …
NMR Solution Conformation of the Proposed Recombin Like Structure D(CCGCGG)2
1997
Long repeated stretches of d(CCG) trinucleotide are the crucial mutation of gen that causes hereditary form of mental retardation (fragile X-syndrome). Moreover, the alternating (CG) dinucleotide is one of the candidates for Z-DNA conformation. Both sequences are part of the hexanucleotide d(CCGCGG)2- d(CCGCGG)2 forms different crystals depending on the crystallisation conditions. In one of these forms, the central alternating tetramer has a Z-DNA conformation, while the initial cytosine swings out and forms a Watson-Crick base-pair with the terminal guanine of a symmetry-related molecule. In this communication a detailed comparison between solid and solution spatial conformation by NMR of …
Substituent and temperature controlled tautomerism: Multinuclear magnetic resonance, X-ray, and theoretical studies on 2-phenacylquinolines
2000
Proton-transfer equilibria in chloroform solution of twelve 2-phenacylquinolines were studied by 1H, 13C and 15N NMR spectroscopies. The (Z)-enaminone form stabilized by an intramolecular hydrogen bond was found to prevail in all cases. Electron-donating substituents in the phenacyl part of the molecule lead to an increase of the ketimine form (to 33% for p-NMe2). Variable temperature 1H NMR measurements show that higher temperatures have the same effect. The negative logarithm values of the equilibrium constant, pKT, were found to be linearly dependent on Hammett σ substituent constants. The pKTvs. temperature correlation also has a linear character. In general, strong electron-withdrawing…
Dielektrische Relaxation und aromatischer Bindungszustand der Amino- und Hydroxylgruppe
1965
Bei funf Wellenlangen im Bereich von 60 cm bis 7 mm wurde in benzolischer Losung bei 20 °C die dielecktrische Absorption von Benzolderivaten gemessen, die Amino- oder Hydroxylgruppen enthalten. Danach erfolgt die elektrische Dipolorientierung bei N, N'-Dimethylanilin, Diphenylamin und ver wandten Molekulen in der Art, das die drei Bindungen des Stickstoffs uber die ebene Anordnung hinweg umklappen. Ebenso kann auch das Relaxationsverhalten von Anilin beschrieben werden. Voraussetzung fur diese Inversion ist die mesomere Wechselwirkung zwischen dem Stickstoff und einem aromatischen ϕ-Elektronen-system. Dagegen ergeben die Meswerte keinen Hinweis darauf, das bei der Hydroxylgruppe auch eine s…