ChemInform Abstract: Electronic Structure of Azoloisoindoles with Bridgehead Nitrogen. Part 1. Derivatives of Isoindolobenzimidazole, Imidazo-, and Pyrazoloisoindoles.

ChemInform ◽  
1987 ◽  
Vol 18 (50) ◽  
Author(s):  
V. A. KOVTUNENKO ◽  
Z. V. VOITENKO ◽  
V. L. SHEPTUN ◽  
L. I. SAVRANSKII ◽  
A. K. TYLTIN ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Bridgehead Nitrogen ◽  
Derivatives Of

Syntheses, geometry optimization, and electronic structure of N-and C-substituted benzonaphthyridines

2006 ◽  
Vol 60 (1) ◽  
Author(s):  
M. Deska ◽  
W. Śliwa
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
13C Nmr ◽  
Effective Charge ◽  
Nmr Spectra ◽  
Geometry Optimization ◽  
13C Nmr Spectra ◽  
Derivatives Of ◽  
Hydroxyethyl Group

AbstractSynthesis of N-and C-substituted derivatives of benzo[h][1,6]naphthyridine, bearing 2-hydroxyethyl group has been made by quaternization reaction and by condensation of corresponding methylbenzonaphthyridines with formaldehyde. For six derivatives of isomeric benzo[c][1,5]-, benzo[h][1,6]-, and benzo[f][1,7]naphthyridines the 13C NMR spectra are discussed.For ten compounds the geometry was optimized with the AM1 and, in one case also with the ab initio 6–31G method; their effective charge values have also been calculated.

Grown from lithium flux, the ErCo5Si3.17silicide is a combination of disordered derivatives of the UCo5Si3and Yb6Co30P19structure types

2015 ◽  
Vol 71 (6) ◽  
pp. 506-510
Author(s):  
Andrij Stetskiv ◽  
Beata Rozdzynska-Kielbik ◽  
Renata Misztal ◽  
Volodymyr Pavlyuk
Keyword(s):  
Electronic Structure ◽  
Negative Charge ◽  
Electronic Structure Calculations ◽  
Trigonal Prismatic Coordination ◽  
A Site ◽  
Derivatives Of ◽  
Structure Calculations ◽  
Trigonal Prismatic ◽  
Positively Charged

A ternary hexaerbium triacontacobalt enneakaidecasilicide, ErCo5Si3.17, crystallizes as a combination of disordered variants of the hexagonal UCo5Si3(P63/m) and Yb6Co30P19(P-6) structure types and is closely related to the Sc6Co30Si19and Ce6Rh30Si19types. The Er, Co and three of the Si atoms occupy sites ofm.. symmetry and a fourth Si atom occupies a site of -6.. symmetry. The environment of the Er atom is a 21-vertex pseudo-Frank–Kasper polyhedron. Trigonal prismatic coordination is observed for the Si atoms. The Co atoms are enclosed in heavily deformed cuboctahedra and 11-vertex polyhedra. Crystallochemistry analysis and the data from electronic structure calculations (TB–LMTO–ASA) suggest that the Er atoms form positively charged cations which compensate the negative charge of the [Co12Si9]m−polyanions.

X-ray emission and X-ray photoelectron study of the electronic structure of paramagnetic and diamagnetic derivatives of 3-imidazoline

2014 ◽  
Vol 55 (6) ◽  
pp. 1044-1056 ◽  
Author(s):  
L. N. Mazalov ◽  
A. D. Fedorenko ◽  
N. A. Kryuchkova ◽  
Yu. P. Dikov ◽  
Yu. F. Polienko ◽  
...  
Keyword(s):  
Electronic Structure ◽  
X Ray ◽  
Photoelectron Study ◽  
Derivatives Of
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