scholarly journals Structure and stereochemistry of electrochemically synthesized poly-(l-naphthylamine) from neutral aceto- nitrile solution

2002 ◽  
Vol 67 (12) ◽  
pp. 867-877 ◽  
Author(s):  
Gordana Ciric-Marjanovic ◽  
Budimir Marjanovic ◽  
Vojislav Stamenkovic ◽  
Zeljko Vitnik ◽  
Vesna Antic ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Polymer Films ◽  
Quantum Chemical ◽  
Platinum Electrode ◽  
Heats Of Formation ◽  
Stereochemical Analysis ◽  
Acetonitrile Medium ◽  
Semiempirical Quantum Chemical Calculations

Poly-(1-naphthylamine) films were synthesized potentiodinamically and potentiostatically from 1-naphthylamine in neutral acetonitrile medium using a platinum electrode. These polymer films were investigated by infrared spectroscopy. Contrary to earlier published results neglecting the stereochemistry of the poly-(1-naphthylamine), we predict on the basis of quantum stereochemical analysis of the possible structural subunits of the polymer, that the ordinary N?C(4) coupled product is not predominant in the polymer because it is far removed from the expected planarity. Based on the results of IR investigations and semiempirical quantum chemical calculations, it is proposed that the polymer products are formed via mixed N?C(4), N?C(5) and N?C(7) coupling routes. The heats of formation of the oxidized 1-naphthylamine dimers and hexamers were calculated.

NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in thesp- andspd-basis

2002 ◽  
Vol 88 (4) ◽  
pp. 449-462 ◽  
Author(s):  
Parvaz K. Berzigiyarov ◽  
Valentin A. Zayets ◽  
Ilya Ya. Ginzburg ◽  
Vladimir F. Razumov ◽  
Elena F. Sheka
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Large Systems ◽  
Semiempirical Quantum Chemical Calculations

Methylamination of some 3,6-dinitro-1,8-naphthyridines with liquid methylamine – potassium permanganate

2000 ◽  
Vol 78 (7) ◽  
pp. 950-956
Author(s):  
Marian Wozniak ◽  
Maria Grzegozek ◽  
Piotr Surylo
Keyword(s):  
Quantum Chemical Calculations ◽  
Potassium Permanganate ◽  
Satisfactory Agreement ◽  
Quantum Chemical ◽  
Transition States ◽  
Molecular Orbitals ◽  
Heats Of Formation ◽  
Convenient Synthesis

3,6-Dinitro-1,8-naphthyridine and its 2-substituted derivatives are dehydro-methylaminated with the solution of potassium permanganate in liquid methylamine (LMA–PP) to the corresponding mono- or mono- and bis(methylamino)-3,6-dinitro-1,8-naphthyridines. In the case of 2-chloro- and 2-methoxy-3,6-dinitro-1,8-naphthyridine the replacement of chloro and methoxy substituents by the NHCH3 group occurs as well. Quantum-chemical calculations indicate the reactions to be controlled by the interaction of the frontal molecular orbitals (FMO) of the reagents. Moreover the heats of formation of intermediary methylamino-σ-adducts and transition states are calculated for the reaction studied. The calculations show satisfactory agreement between calculated and observed results. A convenient synthesis of some 2-substituted-3,6-dinitro-1,8-naphthyridines is reported.Key words: methylaminations, calculations PM3, nitro-1,8-naphthyridines, oxidation.

The Electronic and Non-linear Optical Properties of Oxo-titanium Phthalocyanines

1999 ◽  
Vol 03 (05) ◽  
pp. 331-338 ◽  
Author(s):  
FRYAD HENARI ◽  
ANDREW DAVEY ◽  
WERNER BLAU ◽  
P. HAISCH ◽  
M. HANACK
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Non Linear ◽  
Linear Behaviour ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Semiempirical Quantum Chemical Calculations

The valence electronic properties of some unsubstituted and peripherally substituted oxo-titanium phthalocyanines are reported. Semiempirical quantum chemical calculations show that the nature of peripheral substituents has a strong bearing on the valence electronic properties, including the state dipole moments and absorption wavelength. The non-linear optical response was measured around the the Q-band resonance. The effect of different substituents and substitution patterns on the non-linear behaviour of the samples was determined. The combined results suggest that tuning of electronic and optical properties is effectively achieved by functionalization of the edges of the conjugated ring.

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