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Journals / Turkish Journal of Chemistry / 2007 / Cilt: 31 - Sayı: 4

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
Pages
479–490
Publication Date
2007-04-01
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The results of this study are compared to those of previous studies and sometimes are preferable.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data:The considered systems are cyclohexanes, trans decalins, and a number of hypothetical polycyclic 6-member ring hydrocarbons.
💡
Conclusion & Impact:The results of this study are compared to those of previous studies and sometimes are preferable.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Additivity parameters · C-13 NMR chemical shifts · geometrical distortion

Abstract

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.

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.

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Cite This Article

AL-HYALI, E. A. S. (2007). Development of a New Set of Additive Parameters for the Estimation of Geometrical Distortion of Cycloalkanes from C-13 NMR Chemical Shifts. Turkish Journal of Chemistry, Cilt: 31 - Sayı: 4, 479–490. https://ajindex.com/articles/185495

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