Browsing Makale Koleksiyonu by Author "Hacer Pir"

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Theoretical investigation of 5-(2-Acetoxyethyl)-6-methylpyrimidin-2, 4-dione: Conformational study, NBO and NLO analysis, molecular structure and NMR spectra

Hacer Pir; Nergin Günay; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2013)

Structural and conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis was performed, and H-1 and C-13 NMR chemical shifts values of 5-(2-Acetoxyethyl)-6-methylpyrimidin-2,4-dione [C9H12N2O4] in the ...
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 ...