ChemInform Abstract: CHEMISTRY OF PYRROLE PIGMENTS. 61. PHYTOCHROME MODEL STUDIES: ABSORPTION SPECTRA AND STRUCTURAL ASPECTS OF 2,3-DIHYDROBILATRIENES-ABC IN VIEW OF A SEMIEMPIRICAL QUANTUM CHEMICAL TREATMENT (PPP-SCF-LCAO-MO-CI)

1985 ◽  
Vol 16 (49) ◽  
Author(s):  
H. FALK ◽  
H. GSALLER ◽  
E. HUBAUER ◽  
N. MUELLER
Keyword(s):  
Absorption Spectra ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Model Studies ◽  
Structural Aspects ◽  
Lcao Mo

World of van der Waals Species

1993 ◽  
Vol 58 (7) ◽  
pp. 1465-1475
Author(s):  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Chemical Treatment ◽  
Quantum Chemical ◽  
Van Der Waals ◽  
Real Challenge

Van der Waals species (molecules, ions, radicals) attract the attention of chemists, chemical physicists and molecular biologists. Study of these systems presents a real challenge for both experimentalists and theorists. The main features of the contemporary possibilities for quantum chemical treatment are illustrated mostly on systems studied in the authors' laboratory. Prospects in the area are briefly outlined.

Furan and Thiophene Analogs of Phenanthrene A Theoretical Study of the Absorption Spectra of Benzodifurans, Benzodithiophenes and Thienobenzofurans

1971 ◽  
Vol 26 (12) ◽  
pp. 1235-1240 ◽  
Author(s):  
L. Klasinc ◽  
J. V. Knop
Keyword(s):  
Absorption Spectra ◽  
Theoretical Study ◽  
Oscillator Strengths ◽  
Electron Transitions ◽  
Good Agreement ◽  
Lcao Mo

The LCAO -MO -SCF -CI method was applied to benzo(1,2-b : 4,3-b′) -difuran and -dithiophene, benzo (2,1-b : 3,4-b′) -difuran and -dithiophene, benzo (1,2-b : 3,4-b′) -difuran and -dithiophene, thieno (2,3-e) benzofuran, thieno (3,2-e) benzofuran, thieno (3,2-g) benzofuran, thieno (2,3-g) benzofuran, benzofuran, benzothiophene and phenanthrene. The calculated π-electron transitions and their oscillator strengths are in good agreement with known absorption spectra. The resemblance of these spectra to the absorption spectra of phenanthrene and phenanthrolines is discussed.

Electronic structure of C60F36 studied by quantum-chemical modeling of experimental photoemission and x-ray absorption spectra

2009 ◽  
Vol 130 (1) ◽  
pp. 014704 ◽  
Author(s):  
L. G. Bulusheva ◽  
A. V. Okotrub ◽  
V. V. Shnitov ◽  
V. V. Bryzgalov ◽  
O. V. Boltalina ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
X Ray ◽  
X Ray Absorption

scholarly journals PHYSICAL MODEL EXPERIMENTS OF ORDU-GIRESUN AIRPORT, TURKEY

2017 ◽  
pp. 16
Author(s):  
Sukru Emrah ARIKAN ◽  
Nurgul GULTEKIN ◽  
Alp Kucukosmanoglu ◽  
Berguzar Ozbahceci ◽  
Mehmet SAG ◽  
...  
Keyword(s):  
Physical Model ◽  
Cross Sections ◽  
Transportation Network ◽  
Design Stage ◽  
Model Experiments ◽  
Model Studies ◽  
Engineering Studies ◽  
Wave Characteristics ◽  
Hydraulics Laboratory ◽  
Structural Aspects

Ordu-Giresun Airport, which has been constructed recently, being an example of the aviation sector of Turkish transportation network, is a project having marine structural aspects due to the construction at the sea by filling and in this workout physical model experiments of the project are evaluated. 3000-meters-long runway and the other superstructures of the airport, the first example of construction of such a structure by filling in the sea in Turkey, is to be protected by a breakwater of 7435 meters long. ‘First Cross Section’ has been prepared by using experimental formulas and artificial neural network and ‘Second Cross Section’, being the alternative of the first one has been planned. Yet, both cross sections have similar characteristics, they have berm heights in such a manner that ‘First Cross Section’ enables the structure to be constructed from the sea, whereas ‘Second Cross Section’ makes it possible from the land. Both cross sections are aimed to be evaluated in terms of stability, wave overtopping and economy through the hydraulic model studies performed at the Hydraulics Laboratory of Turkish Ministry of Transportation, Maritime Affairs and Communication. Starting from design stage (computation of design wave characteristics, physical model experiment under different wave conditions on different structure alternatives) to construction stage the engineering studies is presented with comparisons and discussions.

Höhere Triplettanregungszustände von Fluoren, Carbazol und Benzologen: CNDO-CI-Berechnungen und Triplett-Triplett-Absorptionsmessungen

1976 ◽  
Vol 31 (1) ◽  
pp. 84-86 ◽  
Author(s):  
F. Fratev ◽  
H. Hermann ◽  
G. Olbrich ◽  
O. E. Polansky ◽  
M. Zander
Keyword(s):  
Experimental Data ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Excitation Energies ◽  
Triplet Excitation ◽  
Absorption Measurements ◽  
Good Agreement ◽  
Triplet Absorption

CNDO-Cl calculations of triplet-triplet excitation energies on fluorene, carbazole and their monobenzologues are in good agreement with the results from triplet-triplet absorption measurements. An assignment of the observed triplet data is given. It is shown that the quantum-chemical treatment should be useful in cases where the experimental data are difficult to obtain.

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