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

Article Details

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

Authors:

Arzu KARAYEL

Publisher:

Hitit University

Journal:

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

Document Type:

Article

Publication Date:

9/2019

Document Language:

English

Document ID (Org No.):

2000451557

Frequency:

Quarterly

eISSN:

2148-4171

DOI:

https://doi.org/10.17350/HJSE19030000151

Abstract:

 

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.

Article Details

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

Authors: Arzu KARAYEL

Publisher: Hitit University

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

Document Type: Article

Publication Date: 9/2019

Document Language: English

Document ID (Org No.): 2000451557

Frequency: Quarterly

eISSN: 2148-4171

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

Issues

Authors:

Arzu KARAYEL

Publisher:

Hitit University

Journal:

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

Document Type:

Article

Publication Date:

9/2019

Document Language:

English

Document ID (Org No.):

2000451557

Frequency:

Quarterly

eISSN:

2148-4171

DOI:

https://doi.org/10.17350/HJSE19030000151