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

Metin KOPARIR

Article Details

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

Authors:

Metin KOPARIR

Publisher:

E-Journal of New World Sciences Academy

Main Topics:

Applied physics

Journal:

Physical Sciences 2013 Vol.8 Issue 1, pp.11-23

Document Type:

Article

Publication Date:

1/2013

Document Language:

English

Document ID (Org No.):

2000830963

Frequency:

Quarterly

eISSN:

1308-7304

Keywords:

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.

 

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.

Article Details

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

Authors:

Metin KOPARIR

Publisher:

E-Journal of New World Sciences Academy

Main Topics:

Applied physics

Journal:

Physical Sciences 2013 Vol.8 Issue 1, pp.11-23

Document Type:

Article

Publication Date:

1/2013

Document Language:

English

Document ID (Org No.):

2000830963

Frequency:

Quarterly

eISSN:

1308-7304

N

N'-diasetil-1

13-diaza-24-crown-8

DFT

NMR

Single-kristal X-ışını çalışması

MEP

Issues

Article Details

Authors: Metin KOPARIR

Publisher: E-Journal of New World Sciences Academy

Main Topics: Applied physics

Journal: Physical Sciences 2013 Vol.8 Issue 1, pp.11-23

Document Type: Article

Publication Date: 1/2013

Document Language: English

Document ID (Org No.): 2000830963

Frequency: Quarterly

eISSN: 1308-7304

Issues

Authors:

Metin KOPARIR

Publisher:

E-Journal of New World Sciences Academy

Main Topics:

Applied physics

Journal:

Physical Sciences 2013 Vol.8 Issue 1, pp.11-23

Document Type:

Article

Publication Date:

1/2013

Document Language:

English

Document ID (Org No.):

2000830963

Frequency:

Quarterly

eISSN:

1308-7304