N-AMİNOFİTALOMİD’İN MOLEKÜLER YAPISI VE TİTREŞİM FREKANSLARI

Year 2006, Volume: 1 Issue: 1, 57 - 63, 01.06.2006

Fatih Ucun Adnan Sağlam

Abstract

Temel haldeki N-aminofitalamidin (NAPH) moleküler yapısı, titreşim frekansları ve uygun mod tanımlamaları, 6-31 G (d, p) temel setli Hartree-Fock (HF) ve yoğunluk fonksiyonu metodları (B3LYP) kullanılarak hesaplandı. Hesaplamalar, NAPH’ın CS simetrisine uyarlandı. Elde edilen titreşim frekansları ve optimize geometrik parametreleri (bağ uzunlukları ve bağ açıları), deneysel değerlerle iyi bir uyum içinde olduğu görüldü. Deneysel ve teorik sonuçların karşılaştırılması, B3LYP’nin HF metodundan daha üstün olduğunu gösterdi. Ayrıca teorik infrared şiddetleri ve Raman aktiviteleri verildi.

Keywords

N-aminofitalamidin, titreşimler, IR spektrumu, Raman Spektrumu, HF, DFT

MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE

Abstract

The molecular structure, vibrational frequencies and the corresponding assignments of N-aminophthalimide (NAPH) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-31G (d, p) basis set. The calculations were utilized in the CS symmetry of NAPH. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that B3LYP is superior to the scaled HF method. Theoretical infrared intensities and Raman activities were also reported. 

Keywords

N-aminophthalimide, vibrations, IR spectra, Raman spectra, HF, DFT

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