Electronic structure of non-alternant hydrocarbons, their analogues and derivatives. XV. An HMO study of the amino, nitro, and aza derivatives of fluoranthene

1966 ◽  
Vol 31 (9) ◽  
pp. 3478-3485 ◽  
Author(s):  
J. Michl ◽  
R. Zahradník
Keyword(s):  
Electronic Structure ◽  
Alternant Hydrocarbons ◽  
Derivatives Of

Electronic structure of non-alternant hydrocarbons, their analogues and derivatives—X

Tetrahedron ◽  
1966 ◽  
Vol 22 (4) ◽  
pp. 1355-1366 ◽  
Author(s):  
R. Zahradník ◽  
J. Michel ◽  
J. PancíŘ
Keyword(s):  
Electronic Structure ◽  
Alternant Hydrocarbons

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

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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