TY  - JOUR
T1  - Nikotinamid İçeren Çinko (II) Kompleksinin Moleküler Özellikleri ve Titreşim Spektrumu
TT  - Molecular properties and vibrational spectra of zinc (II) complex with nicotinamide
AU  - Gümüş, Hacer
PY  - 2019
DA  - April
Y2  - 2018
DO  - 10.17714/gumusfenbil.388374
JF  - Gümüşhane Üniversitesi Fen Bilimleri Dergisi
PB  - Gümüşhane Üniversitesi
WT  - DergiPark
SN  - 2146-538X
SP  - 254
EP  - 261
VL  - 9
IS  - 2
LA  - tr
AB  - Buçalışmada, (C6H11N2)[ZnBr3(C6H6N2O)](1a) molekülü ChunyanLi ve arkadaşlarıtarafından sentezlendiChunyan(2015). Sentezlenen molekül 1a nın geometrik parametreleri, kırmızı-altı(IR) ve Raman titreşim işaretlemeleri ve spektrumları Chunyan Li vearkadaşları tarafından deneysel olarak çalışıldı Chunyan (2015) fakat teorik olarak çalışılmadı.Bu nedenle molekül 1a nın moleküler geometrik yapısı, harmonik titreşimdalgasayıları, molekülersınır orbital (HOMO-LUMO) enerjileri, mulliken, APT ve NBO atom yükleri vemoleküler elektrostatik potansiyel (MEP) yüzeyleri Gaussianprogramı kullanılarak hesaplandı. Gaussian programında hesaplanan teorikhesaplamaların tümü DFT/B3LYPve DFT/HSEH1PBE metotları ile 6-311++G(d,p) seti ile hesaplandı.
KW  - DFT
KW  - Dipol moment
KW  - IR ve Raman spektroskopi
KW  - Moleküler orbital enerji
N2  - Inthis study, (C6H11N2)[ZnBr3(C6H6N2O)](1a) molecule was synthesized by Chunyan Li and et al. Chunyan (2015). Geometrical parameters of synthesized molecule1a, IR and Raman vibration marking and spectra were studied experimentally by ChunyanLi and et al. Chunyan (2015) but it were not studied theoretically. For thisreason, molecular geometry, harmonic vibration waves, molecular frontierorbital (HOMO-LUMO) energies, mulliken, APT and NBO atomic charges andmolecular electrostatic potential (MEP) surfaces were calculated for molecule1a by using the Gaussian program. All of the theoretical calculations calculatedin the Gaussian program were calculated using B3LYP and HSEH1PBE methods at6-311 ++ G (d,p) set.
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UR  - https://doi.org/10.17714/gumusfenbil.388374
L1  - https://dergipark.org.tr/tr/download/article-file/692657
ER  -