Development of a New Set of Additive Parameters for the Estimation of Geometrical Distortion of Cycloalkanes from C-13 NMR Chemical Shifts

Emad A. S. AL-HYALI

Makale detayları

Development of a New Set of Additive Parameters for the Estimation of Geometrical Distortion of Cycloalkanes from C-13 NMR Chemical Shifts

Yazarlar:

Emad A. S. AL-HYALI

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2007 Vol.31 Issue 4, pp.479-490

Belge Tipi:

Makale

Yayın Tarihi:

3/2007

Belge Dili:

Türkçe

Document ID (Org No.):

2000728685

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

A previous model for the calculation of C-13 chemical shifts is  modified by replacement of 3 parameters representing the p-character  of carbon atom in cyclic systems with a single parameter aiming for  the development of a new set of parameters with a wide range of  application for the calculation of C-13 NMR chemical shifts.  The  considered systems are cyclohexanes, trans decalins, and a number of  hypothetical polycyclic 6-member ring hydrocarbons.  The developed  parameters include a combination of quantum mechanical and statistical  methods.  They are based on 2 factors: through bond (electronic)  effect represented by the partial electronic charge on the tested  carbon, and long-range (steric) effect expressed in terms of  proton-proton interactions.  The results of this study are compared to  those of previous studies and sometimes are preferable.

 

A previous model for the calculation of C-13 chemical shifts is  modified by replacement of 3 parameters representing the p-character  of carbon atom in cyclic systems with a single parameter aiming for  the development of a new set of parameters with a wide range of  application for the calculation of C-13 NMR chemical shifts.  The  considered systems are cyclohexanes, trans decalins, and a number of  hypothetical polycyclic 6-member ring hydrocarbons.  The developed  parameters include a combination of quantum mechanical and statistical  methods.  They are based on 2 factors: through bond (electronic)  effect represented by the partial electronic charge on the tested  carbon, and long-range (steric) effect expressed in terms of  proton-proton interactions.  The results of this study are compared to  those of previous studies and sometimes are preferable.

Makale detayları

Development of a New Set of Additive Parameters for the Estimation of Geometrical Distortion of Cycloalkanes from C-13 NMR Chemical Shifts

Yazarlar: Emad A. S. AL-HYALI

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2007 Vol.31 Issue 4, pp.479-490

Belge Tipi: Makale

Yayın Tarihi: 3/2007

Belge Dili: Türkçe

Document ID (Org No.): 2000728685

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Emad A. S. AL-HYALI

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2007 Vol.31 Issue 4, pp.479-490

Belge Tipi:

Makale

Yayın Tarihi:

3/2007

Belge Dili:

Türkçe

Document ID (Org No.):

2000728685

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527