scholarly journals Reactions of Carbonyl Compounds in Basic Solutions. Part 351: The Alkaline Hydrolysis and Reactivity – Structure – Spectra Correlations of (Z)-4-(Substituted Benzylidene)-2-Phenyl-4H-Oxazol-5-Ones

2002 ◽  
Vol 2002 (7) ◽  
pp. 309-310 ◽  
Author(s):  
Keith Bowden ◽  
Alexander Perjéssy ◽  
Ján Benko ◽  
Walter M. F. Fabian ◽  
Erkki Kolehmainen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Nmr Spectroscopy ◽  
Alkaline Hydrolysis ◽  
Carbonyl Compounds ◽  
Theoretical Calculations ◽  
X Ray ◽  
Basic Solutions ◽  
Kinetics Of ◽  
Related Compounds

The kinetics of the alkaline hydrolysis and the configuration, conformation and electronic structure were studied using IR, NMR spectroscopy, X-ray analysis and AM1 theoretical calculations for a series of (Z)-4-(substituted benzylidene)-2-phenyl-4H-oxazol-5-ones (1) and compared with analogous results reported for (E)-4-benzylidene-2-phenyl-4H-furan-5-ones (5) and related compounds.

Atropisomerism and conformational aspects of meso-tetraarylporphyrins and related compounds

2011 ◽  
Vol 15 (01) ◽  
pp. 1-28 ◽  
Author(s):  
Augusto C. Tomé ◽  
Artur M.S. Silva ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Nmr Spectroscopy ◽  
Theoretical Calculations ◽  
Comprehensive Description ◽  
Aryl Ring ◽  
X Ray ◽  
Conformationally Restricted ◽  
X Ray Crystallography ◽  
Picket Fence ◽  
Related Compounds

This review provides a comprehensive description of the atropisomerism of meso-di- and tetraarylporphyrins with substituents in ortho-positions of the aryl ring, as well as in corroles and in conveniently substituted phthalocyanines. Different methods of study were examined: X-ray crystallography, NMR spectroscopy (both static and dynamic aspects), classical kinetics, HPLC and theoretical calculations. Then the four atropisomers, the tautomerism of the inner protons, the 'picket fence' concept, conformationally restricted meso-tetraarylporphyrins and the influence of the metal on the conformation were discussed based on 250 references.

Electronic structure of NixTiSe2 (0.05 ≤ x ≤ 0.46) compounds with ordered and disordered Ni

2017 ◽  
Vol 19 (6) ◽  
pp. 4500-4506 ◽  
Author(s):  
A. S. Shkvarin ◽  
Yu. M. Yarmoshenko ◽  
A. I. Merentsov ◽  
Yu. M. Zhukov ◽  
A. A. Titov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Intercalation Compounds ◽  
X Ray ◽  
Density Of Electronic States ◽  
X Ray Absorption

The electronic structure of NixTiSe2 intercalation compounds with disordered and ordered Ni atoms is studied using photoelectron, resonant photoelectron and X-ray absorption spectroscopy, theoretical calculations of the X-ray spectra and density of electronic states.

Molecular electronic structure of subphthalocyanine macrocycles

2000 ◽  
Vol 04 (06) ◽  
pp. 611-620 ◽  
Author(s):  
V. R. FERRO ◽  
L. A. POVEDA ◽  
R. H. GONZÁLEZ-JONTE ◽  
J. M. GARCIA DE LA VEGA ◽  
T. TORRES ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Central Region ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Electronic ◽  
X Ray ◽  
Compositional Changes ◽  
Molecular Electronic Structure ◽  
Semiempirical Mndo

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

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