Bu kaydın yasal hükümlere uygun olmadığını düşünüyorsanız lütfen sayfa sonundaki Hata Bildir bağlantısını takip ederek bildirimde bulununuz. Kayıtlar ilgili üniversite yöneticileri tarafından eklenmektedir. Nadiren de olsa kayıtlarla ilgili hatalar oluşabilmektedir. MİTOS internet üzerindeki herhangi bir ödev sitesi değildir!

Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene

Diğer Başlık: Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene

Oluşturulma Tarihi:

Niteleme Bilgileri

Tür: Makale

Yayınlanma Durumu: Yayınlanmış

Dosya Biçimi: Dosya Yok

Dil: İngilizce

Hakemli mi?: Evet

Uluslararası indekslerde yer alıyor mu?: Evet

Yazar(lar): Hasanzadeh, Neda (Yazar), Nori-Shargh, Davood (Yazar), KAYI, Hakan (Yazar), Javid, Nargess Rezaei (Yazar),

Emeği Geçen(ler):

DOI: 10.1007/s11224-014-0514-3

URL: http://link.springer.com/article/10.1007/s11224-014-0514-3

Kaynak: http://link.springer.com/article/10.1007/s11224-014-0514-3


Yayınlayan: Structural Chemistry Yayın Adı: Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene Yayın Yeri: Structural Chemistry Yayın Tarihi: 28-09-2014 Cilt: 26(2) Yayınlandığı Sayfalar: 547-554


Dosya:
Dosya Yok

Anahtar Kelimeler



Özet

Decomposition of the three isomeric compounds, 3-buten-1-ol (1), 3-methoxy-1-propene (2), and ethoxyethene (3), at two different (300 and 550 K) temperatures has been investigated by means of ab initio molecular orbital theory (MP2/6-311+G**//B3LYP/6-311+G**), hybrid-density functional theory (B3LYP/6-311+G**), the complete basis set, nuclear magnetic resonance analysis, and the electrostatic model associated with the dipole–dipole interactions. All three levels of theory showed that the calculated Gibbs free energy differences between the transition and ground state structures (ΔG ) increase from compound 1 to compound 3. The variations of the calculated ΔG  values can not be justified by the decrease of the calculated global hardness (η) differences between the ground and transition states structures (i.e., Δ[η(GS)−η(TS)]). Based on the synchronicity indices, the transition state structures of compounds 13 involve synchronous aromatic transition structures, but there is no significant difference between their calculated synchronicity indices. The optimized geometries for the transition state structures of the decomposition reactions of compounds 13 consist in chair-like six-membered rings. The variation of the calculated activation entropy (ΔS ) values can not be justified by the decrease of Δ[η(GS)−η(TS)] parameter from compound 1 to compound 3. On the other hand, dipole moment differences between the ground and transition state structures [Δ(µ TSµ GS)] decrease from compound 1 to compound 3. Therefore, the electrostatic model associated with the dipole–dipole interactions justifies the increase of the calculated ΔG  values from compound 1 to compound 3. The correlations between ΔG , Δ[η(GS)−η(TS)], (ΔS ), k(T), electrostatic model, and structural parameters have been investigated.


İçindekiler



Açıklamalar



Haklar



Notlar



Kaynakça


Atıf Yapanlar

Gözat Sayfasına Dön

 

Sosyal Medya ve Araçlar

İstatistikler

  • Kayıt
    • Bu ay: 3
    • Toplam: 2417
  • Online
    • Ziyaretçi: 19
    • Üye: 0
    • Toplam: 19

Detaylı İstatistikler