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Browsing Makale Koleksiyonu by Author "Erdogan Tarcan"

Now showing items 1-4 of 4

A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan (SPRINGER, 2016)

Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational wavenumbers for 1-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) molecule were performed ...
Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Tamer, Ömer; Ahmet Sefa Atalay; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan; Mariusz K. Marchewka (DE GRUYTER OPEN LTD, 2016)

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational ...
Theoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Molecule

Hacer Pir; Nergin Gunay; Avcı, Davut; Tamer, Ömer; Erdogan Tarcan; Atalay, Yusuf (SPRINGER HEIDELBERG, 2014)

In this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis, molecular geometry, vibrational frequencies, H-1 and C-13 NMRchemical shifts values of the ...
Theoretical Investigations on Nonlinear Optical and Spectroscopic Properties of 6-(3,3,4,4,4-Pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An Efficient NLO Material

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Erdogan Tarcan; Atalay, Yusuf (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)

In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, H-1 and C-13 NMR chemical shifts of the title ...