TY  - JOUR
T1  - Vibrational, geometrical and HOMO/LUMO/MEP analyses by using DFT/B3LYP and DFT/M06-2X methods: 3-Amino-1,2,4-triazole
TT  - DFT/B3LYP ve DFT/M06-2X metotları ile titreşimsel, geometriksel ve HOMO/LUMO/MEP analizleri: 3-Amino-1,2,4-triazole
AU  - Sert, Yusuf
PY  - 2018
DA  - December
JF  - Pamukkale Üniversitesi Mühendislik Bilimleri Dergisi
PB  - Pamukkale Üniversitesi
WT  - DergiPark
SN  - 2147-5881
SP  - 1272
EP  - 1277
VL  - 24
IS  - 7
LA  - en
AB  - Thetheoretically calculated modes and optimized structure parameters of3-amino-1,2,4-triazole have been computed with Density Functional Theory (fortwo important methods) by using 6-311++G(d,p) basis level. We have calculatedall data by using Gaussian 09W. The theoretical structure values andvibrational frequencies of investigated compound have been found to beconsistent with the experimental values. It was concluded that the optimizedmolecular geometric parameters (bond lengths and bond angles) and theoreticalfrequencies are slightly deviated from the experimental values. Because, intheoretical calculations we have assumed that isolated molecule is in gasphase. But in experiments in fact, molecule is solid phase. So, inter- and intra-molecular interactions have been isolated from real situation. Insummary, this study will provide support in future spectroscopic and otherrelated studies.
KW  - Triazole
KW  - IR
KW  - Vibration
KW  - DFT
N2  - 3-amino-1,2,4-triazolemolekülünün teorik olarak hesaplanmış modları ve optimize yapı parametreleri(bağ uzunlukları ve bağ açıları) DFT-Yoğunluk Fonksiyon Teorisi (2 önemli metotiçin) 6-311++G(d,p) baz setini kullanarak hesaplandı. Tüm verilerimizi Gaussian09W programını kullanarak hesapladık. İncelenen bileşiğin titreşimsel frekansve teorik yapı değerlerinin deneysel değerlerle tutarlı sonuçlar verdiğigözlendi. Optimize geometrik parametrelerin (bağ uzunlukları ve bağ açıları) vehesaplanmış frenkansların deneysel değerlerden biraz saptığını sonucunavarabiliriz. Çünkü teorik hesaplamalarda, gaz fazında izole bir molekülolduğunu farz ederiz. Fakat deneylerde gerçekte molekül katı fazdadır. Bunedenle iç ve moleküller arası etkileşmeler gerçek durumdan izoledir. Özetolarak, bu çalışma gelecekteki spektroskopi ve diğer ilgili çalışmalara desteksağlayacaktır.
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UR  - http://dergipark.org.tr/tr/pub/pajes/issue//504286
L1  - http://dergipark.org.tr/tr/download/article-file/610198
ER  -