scholarly journals Hydrogen Bonding Interactions of m-Chlorotoluene with 1-Alkanol Analyzed by Thermodynamic, Fourier Transform Infrared Spectroscopy, Density Functional Theory, and Natural Bond Orbital

ACS Omega ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 4679-4687 ◽  
Author(s):  
Sreenivasulu Karlapudi ◽  
Cheera Prasad ◽  
Lukman O. Olasunkanmi ◽  
Sangeeta Singh ◽  
Indra Bahadur ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Fourier Transform Infrared Spectroscopy ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Fourier Transform Infrared ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions

scholarly journals Fourier Transform Infrared Spectroscopy of “Bisphenol A”

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Ramzan Ullah ◽  
Ishaq Ahmad ◽  
Yuxiang Zheng
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Bisphenol A ◽  
Fourier Transform Infrared Spectroscopy ◽  
Density Functional ◽  
Fourier Transform Infrared ◽  
Functional Theory ◽  
Stretching Vibrations ◽  
Experimental Absorption

FTIR (400–4000 cm−1) spectra of “Bisphenol A” are presented. Absorption peaks (400–4000 cm−1) are assigned on the basis of Density Functional Theory (DFT) with configuration as B3LYP 6-311G++ (3df 3pd). Calculated absorption peaks are in reasonable reconciliation with experimental absorption peaks after scaling with scale factor of 0.9679 except C-H and O-H stretching vibrations.

scholarly journals Molecular Recognition via Hydrogen Bonding in Supramolecular Complexes: A Fourier Transform Infrared Spectroscopy Study

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2278 ◽  
Author(s):  
Alfonso Martinez-Felipe ◽  
Fraser Brebner ◽  
Daniel Zaton ◽  
Alberto Concellon ◽  
Sara Ahmadi ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Molecular Recognition ◽  
Fourier Transform Infrared Spectroscopy ◽  
Density Functional ◽  
Fourier Transform Infrared ◽  
Supramolecular Complexes ◽  
Spectroscopic Techniques ◽  
Temperature Dependent

We assess the assembly of supramolecular complexes by hydrogen bonding between azocompounds and a diacylaminopyridine monomer by temperature-dependent Fourier transform infrared spectroscopy (FT-IR) and density functional theory (DFT) calculations. The electronic delocalisation in the supramolecular rings formed by multiple hydrogen bonds stabilises the complexes, which coexist with dimeric species in temperature-dependent equilibria. We show how the application of readily available molecular modelling and spectroscopic techniques can predict the stability of new supramolecular entities coexisting in equilibria, ultimately assessing the success of molecular recognition.

Sign in / Sign up

Export Citation Format

Share Document