TY  - JOUR
T1  - The Investigation of the Structural Properties of 3-nitrophthalonitrile Using Spectroscopic and Quantum Chemical Computational Methods
AU  - Eryılmaz, Serpil
AU  - Akdemir, Nesuhi
AU  - İnkaya, Ersin
PY  - 2017
DA  - November
Y2  - 2017
JF  - International Journal of Computational and Experimental Science and Engineering
JO  - IJCESEN
PB  - İskender AKKURT
WT  - DergiPark
SN  - 2149-9144
SP  - 37
EP  - 40
VL  - 3
IS  - 2
LA  - en
AB  - Inthis study, we reported structural properties of the 3-nitrophthalonitrilecompound using spectral techniques such as FT-IR, 1H-NMR, 13C-NMR,X-ray single crystal diffraction. The quantum chemical computationalcalculations were realized with DFT/B3LYP method and 6-311G(d,p) basis set.Results of the spectral analysis were compared with theoretical moleculargeometry parameters, vibrational frequencies, and chemical shift values. Someglobal reactivity structure parameters of the 3-nitrophthalonitrile wereexamined using the same method and basis set.
KW  - Phthalonitrile
KW  - X-ray Analysis
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UR  - https://dergipark.org.tr/tr/pub/ijcesen/issue//346633
L1  - https://dergipark.org.tr/tr/download/article-file/354641
ER  -