Browsing Makale Koleksiyonu by Author "Nergin Gunay"

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Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-L-asparagine (NPLAS): A potential nonlinear optical material

Nergin Gunay; Tamer, Ömer; Dilek Kuzalic; Avcı, Davut; Atalay, Yusuf (ELSEVIER GMBH, 2016)

The N-(Phenylsulfonyl)-L-asparagine (NPLAS), which is a potential nonlinear optical material, was synthesized and its geometric structure was optimized to obtain its geometric parameters, vibration frequencies and electronic ...
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 ...