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

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.

Anahtar Kelimeler:

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

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

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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