Nikotinamid İçeren Çinko (II) Kompleksinin Moleküler Özellikleri ve Titreşim Spektrumu

Year 2019, , 254 - 261, 15.04.2019

Hacer Gümüş

https://doi.org/10.17714/gumusfenbil.388374

Cited By: 1

Abstract

Bu
çalışmada, (C₆H₁₁N₂)[ZnBr₃(C₆H₆N₂O)]
(1a) molekülü Chunyan
Li ve arkadaşları tarafından sentezlendi
Chunyan
(2015). Sentezlenen molekül 1a nın geometrik parametreleri, kırmızı-altı
(IR) ve Raman titreşim işaretlemeleri ve spektrumları Chunyan Li ve
arkadaşları tarafından deneysel olarak çalışıldı Chunyan (2015) fakat teorik olarak çalışılmadı.
Bu nedenle molekül 1a nın moleküler geometrik yapısı, harmonik titreşim
dalgasayıları, moleküler
sınır orbital (HOMO-LUMO) enerjileri, mulliken, APT ve NBO atom yükleri ve
moleküler elektrostatik potansiyel (MEP) yüzeyleri Gaussian
programı kullanılarak hesaplandı. Gaussian programında hesaplanan teorik
hesaplamaların tümü DFT/B3LYP
ve DFT/HSEH1PBE metotları ile 6-311++G(d,p) seti ile hesaplandı.  

Keywords

DFT, Dipol moment, IR ve Raman spektroskopi, Moleküler orbital enerji

Molecular properties and vibrational spectra of zinc (II) complex with nicotinamide

Abstract

In
this study, (C₆H₁₁N₂)[ZnBr₃(C₆H₆N₂O)]
(1a) molecule was synthesized by Chunyan Li and et al. Chunyan (2015). Geometrical parameters of synthesized molecule
1a, IR and Raman vibration marking and spectra were studied experimentally by Chunyan
Li and et al.  Chunyan (2015) but it were not studied theoretically. For this
reason, molecular geometry, harmonic vibration waves, molecular frontier
orbital (HOMO-LUMO) energies, mulliken, APT and NBO atomic charges and
molecular electrostatic potential (MEP) surfaces were calculated for molecule
1a by using the Gaussian program. All of the theoretical calculations calculated
in the Gaussian program were calculated using B3LYP and HSEH1PBE methods at
6-311 ++ G (d,p) set.

Keywords

DFT, Dipole moment, IR and Raman spectroscopy, Molecular orbital energy

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