Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety

Arzu KARAYEL

doi:https://doi.org/10.17350/HJSE19030000151

Makale detayları

Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety

Yazarlar:

Arzu KARAYEL

Yayıncı:

Hitit University

Dergi:

Hittite Journal of Science and Engineering 2019 Vol.6 Issue 3, pp.223-228

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000451557

Sıklık:

Üç Aylık

eISSN:

2148-4171

DOI:

https://doi.org/10.17350/HJSE19030000151

Özet:

 

T he conformational analyses of Calix[4]arenes reveals four different stable structures  conformations ; Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory  DFT  computational analysis. Intramolecular Hydrogen Bonds  IHBs  existing Calixarene core cause Cone conformation, supporting to be the best stable state in 1, 2 and 3 compounds. In addition, one needs Natural Bond Orbital  NBO  analyses of current compounds in order to understand nature of these IHBs. Specifically, it has been shown using NBO that the LP *→σ interactions for O˙˙˙O¯H IHBs and the delocalization LP → π* for O¯C=O are the major contributions to energy stabilization. Of all conformers of compound 4, Partial Cone has the lowest energy, which can be attributed to devoid of intramolecular hydrogen bond due to the absence of free phenolic groups.

Makale detayları

Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety

Yazarlar: Arzu KARAYEL

Yayıncı: Hitit University

Dergi: Hittite Journal of Science and Engineering 2019 Vol.6 Issue 3, pp.223-228

Belge Tipi: Makale

Yayın Tarihi: 9/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000451557

Sıklık: Üç Aylık

eISSN: 2148-4171

DOI: https://doi.org/10.17350/HJSE19030000151

Sayı

Yazarlar:

Arzu KARAYEL

Yayıncı:

Hitit University

Dergi:

Hittite Journal of Science and Engineering 2019 Vol.6 Issue 3, pp.223-228

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000451557

Sıklık:

Üç Aylık

eISSN:

2148-4171

DOI:

https://doi.org/10.17350/HJSE19030000151