Validation of the Charge Equalization Principles during the Formation of Small Molecules

Year 2017, Volume: 45 Issue: 1, 55 - 66, 01.03.2017

Savaş Kaya Cemal Kaya Nazmul Islam Ime Bassey Obot

Abstract

The electrophilicity equalization principle recently presented by Chattaraj and his co-workers has been criti- cized by Szentpaly. In the present report, we found that the charge equalization process for small molecule is successfully depicted by the geometrical mean models but for very big molecules the existing geometrical mean models failed to depict the charge equalization scenario. The expressed good agreement between the results obtained from our equation and the results obtained from geometric mean equation vide supra, leads us to conclude that Chattaraj’s geometric mean equation and other equalization principles are still useful and cannot be ignored completely.

Keywords

Hardness, electronegativity, electrophilicity, Charge Equalization Principles

Yük Dengelenme Prensiplerinin Küçük Moleküllerin Oluşumundaki Geçerliliği

Abstract

C hattaraj ve çalışma arkadaşları tarafından ortaya konulan Elektrofilikliğin Dengelenmesi İlkesi Szentpaly tarafından değerlendirilmiştir. Bu çalışmada yük dengelenme süreçlerinin ve geometrik ortalama denklemlerinin küçük moleküllerin oluşumu için geçerli olduğu, fakat büyük moleküllerde başarılı olmadığı gösterilmiştir. Kaya, moleküler sertlik ve moleküler elektronegatiflik denklemleri kullanılarak elde edilen elektrofiliklik değerleri ve geometrik ortalama denklemleri kullanılarak elde edilen elektrofiliklik değerleri arasındaki kayda değer uyum, Chattaraj’ın sunduğu Elektrofilikliğin dengelenmesi ilkesinin gözardı edilemeyecek bir ilke olduğunu ve küçük moleküllerin oluşumunda geçerli olduğunu göstermiştir

Keywords

Sertlik, elektronegatiflik, elektrofiliklik, Yük dengelenme ilkeleri

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