Manuel F. Rubio-Arroyo

Synthesis and molecular structure of prolame, N-(3-hydroxy-1,3,5(10)-estratrien-17β-yl)-3-hydroxypropylamine; an amino-estrogen with prolonged anticoagulant and brief estrogenic effects

The synthesis and molecular structure of prolame, N-(3-hydroxy-1,3,5(10)-estratrien-17 beta-yl)-3-hydroxypropylamine, is described. It was characterized by ir, nmr, mass spectrometry and chemical analysis. The crystal structure of this compound was determined by single-crystal x-ray diffraction. Prolame belongs to space group P212121. Cell dimensions are: a = 8.356(2), b = 13.343(4) and c = 16.119(4) A. Z = 4; R = 4.1%.

Palladium(II) and platinum(II) dichloro complexes containing diamine-estrone derivatives

The preparation ofcis-dichloro Pt(II) andcis-dichloro Pd(II) complexes ofN-[3-hydroxyestra 1:3:5 (10)trien-17β]ethylendiamine,N-[3-hydroxyestra 1:3:5 (10)trien-17β]1,3-propylendiamine, andN-[3-hydroxyestra 1:3:5 (10)trien-17β]2-aminomethylpyridine is reported. The complexes have been characterized by chemical analysis, infrared spectroscopy and molar conductivity.ZusammenfassungEs wird über die Darstellung voncis-Dichlor-Pt(II)- undcis-Dichlor-Pd(II)-Komplexen mitN-[3-Hydroxyestra 1:3:5 (10)trien-17β]ethylendiamin,N-[3-Hydroxyestra 1:3:5 (10) trien-17β]1,3-propylendiamin undN-[3-Hydroxyestra 1:3:5 (10)trien-17β]2-aminomethylpyridin berichtet. Die Komplexe wurden mittels chemischer Analyse, IR und Leitfähigkeitsmessungen charakterisiert.

A theoretical approach to zwitterionic derivatives of 4-vinylpyridine

Abstract 4-Vinylpyridine and a quaternized derivative were calculated by the modified neglect of differential overlap (MNDO) method to obtain values related to their geometry, energetic magnitudes and dipole moments for the closed-shell molecules and the corresponding free radicals. A discussion of the chemical behaviour of all structures is presented and some evidence for a possible free-radical pathway for polymerization is analysed.

2-(4-Methoxyphenyl­azo)-4-phenyl­phenol

The crystal structure of the title compound, C(19)H(16)N(2)O(2), displays a trans configuration of the azo moiety, which forms an intramolecular O-H.N=N hydrogen bond. The H.N and O.N distances are 1.81 (3) and 2.581 (4) A, respectively. The azobenzene moiety is approximately planar, and has a dihedral angle of ca 23 degrees with the substituted phenyl group.

Model compounds of poly(methyl methacrylate) : conformational analysis

Abstract Molecular-orbital calculations have been carried out for monomeric, dimeric and trimeric oligomers of poly(methyl methacrylate). The minimum-energy geometry was achieved in all cases, and the geometrical and electronic parameters obtained were compared with experimental data. A tttg+ conformation along the main-chain skeletal sequence was found.

Chemical pathways for the polymerization of enines

Abstract AM1 calculations are reported for enines with aromatic substituents. It was found that the position of the unsaturated bonds in each molecule may account for the reactivity of each isomer via different polymerization pathways. The resonant structure of the charged form of one of the molecules allowed speculation about the observed inhibition of the polymerization reaction.

1H and 13C NMR investigation of 2-eq,9-ax-diaryl-azaadamantan-4-ones

Abstract A complete study of 1 H and 13 C NMR chemical shift assignments for the novel 2-eq,9-ax-diphenyl-1-azaadamantan-4-one ( 1 ), 2-eq,9-ax-di-(p-nitrophenyl)-1-azaadamantan-4-one ( 2 ), 2-eq,9-ax-di-(3-nitrophenyl)-1-azaadamantan-4-one ( 3 ) and 2-eq,9-ax-di-(p-methoxyphenyl)-1-azaadamantan-4-one ( 4 ) were performed by using homo- and heteronuclear 2D NMR spectroscopic methods: COSY, NOESY, HMQC and HMBC. The 2- and 9-position were the key by which the 1D 1 H spectrum was completely assigned. The 2-equatorial and 9-axial aromatic rings were well differentiated by the NOE correlations; thus, their resonances were unambiguously assigned and the relative conformation was directly established.

4-Ethoxycarbonyl-3-hydroxy-3-phenylcyclohexanone

The title compound, ethyl 2-hydroxy-4-oxo-2-phenylcyclohexanecarboxylate, C(15)H(18)O(4), was obtained by a Michael-Aldol condensation and has the cyclohexanone in a chair conformation. The attached hydroxy, ethoxycarbonyl and phenyl groups are disposed in beta-axial, beta-equatorial and alpha-equatorial configurations, respectively. An intermolecular hydrogen bond, with an O.O distance of 2.874 (2) A, links the OH group and the ring carbonyl. Weak intermolecular C-H.O=C (ester and ketone), O-H.O=C (ketone) and C-H.OH hydrogen bonds exist.