TY  - JOUR
T1  - Tek Kristal Bileşiğin Teorik ve Deneysel Yöntemlerle İncelenmesi
AU  - Doracan, Bedrettin
AU  - Karakurt, Tuncay
PY  - 2019
DA  - June
Y2  - 2019
JF  - Şırnak Üniversitesi Fen Bilimleri Dergisi
PB  - Şırnak Üniversitesi
WT  - DergiPark
SN  - 2667-7083
SP  - 59
EP  - 76
VL  - 1
IS  - 1
LA  - tr
AB  - Buçalışmada, Schiff bazı içeren C23H25N3OSbileşiği deneysel ve teorik yöntemler ile incelenmiştir. Bileşiğin bazıgeometrik parametreleri katı fazında yoğunluk fonksiyonel teorisi (DFT) metodukullanılarak, peryodik sınır şartları (PBC) altında Quantum-Espresso paketprogramı ile hesaplanmıştır. Moleküller arası etkileşimlerin daha iyianlaşılabilmesi amacıyla da bileşiklerin, moleküler elektrostatikpotansiyelleri (MEP) gaussian 09 programı ile DFT/B3LYP/6-31G(d) baz seti kullanılarak eldeedilmiştir. Son olarak da, Hirshfeld yüzey analizi ile katı fazında moleküllerarası etkileşimler incelenmiştir.
KW  - PBC
KW  - MEP
KW  - Hirshfeld
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UR  - https://dergipark.org.tr/tr/pub/sufbd/article/561065
L1  - https://dergipark.org.tr/tr/download/article-file/754247
ER  -