SYNTHESIS, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF N,N'-DİACETYL-1,13-DİAZA-24-CROWN-8

Year 2013, Volume: 8 Issue: 1, 11 - 23, 01.02.2013

Metin Koparır

Abstract

This work presents the characterization of N,N'-diacetyl-1,13-diaza-24-crown-8 (I) by quantum chemical calculations and spectral techniques. The molecular geometry and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of I in the ground state have been calculated using the density functional method (B3LYP) with the 6â'31G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical chemical shift values show good agreement with experimental values. The predicted non-linear optical properties of I are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of I were carried out at the B3LYP/6â'31G(d,p) level of theory.

Keywords

N, N'-diacetyl-1, 13-diaza-24-crown-8, DFT, NMR, Single-crystal X-ray study, MEP,

N,N'-DİASETİL-1,13-DİAZA-24-CROWN-8'İN SENTEZİ, DENEYSEL VE TEORİK KAREKTERİZASYONU

Abstract

Bu çalışma da N,N'-diasetil-1,13-diaza-24-crown-8'in spektral teknikler ve kimyasal hesaplamalar ile karakterizasyonu sunulmaktadır. Molekülün geometrisi, 1H ve 13C kimyasal kayma değerleri yoğunluk fonksiyon metoduna (B3LYP) göre 6-31G(d,p) seti kullanılarak temel halde hesaplanmıştır. Hesaplanan optimize yapı ve kimyasal kayma değerleri deneysel sonuçlar ile iyi bir uyum içerisindedir. Molekülün doğrusal olmayan optik özellikleri üre'ye göre daha büyüktür. Bunlara ek olarak, moleküler elektrostatik potansiyel (MEP) ve sınır moleküler orbitaller B3LYP/6-31G(d,p) teori seviyesinde DFT hesaplamaları ile gerçekleştirilmiştir.

Keywords

N, N'-diasetil-1, 13-diaza-24-crown-8, DFT, NMR, Single-kristal X-ışını çalışması, MEP,

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