Complex Mechanism of Relaxation in Solid Chloroxylenol (Antibacterial/Antifungal Agent) Studied by1H NMR Spectroscopy and Density Functional Theory Calculations

2014 ◽  
Vol 118 (12) ◽  
pp. 2209-2219 ◽  
Author(s):  
Jolanta Natalia Latosińska ◽  
Magdalena Latosińska ◽  
Marzena Agnieszka Tomczak ◽  
Wojciech Medycki
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Antifungal Agent ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Complex Mechanism ◽  
Functional Theory

scholarly journals Conformational Studies of Poly(9,9-dialkylfluorene)s in Solution Using NMR Spectroscopy and Density Functional Theory Calculations

2009 ◽  
Vol 113 (35) ◽  
pp. 11808-11821 ◽  
Author(s):  
Licínia L. G. Justino ◽  
M. Luísa Ramos ◽  
Paulo E. Abreu ◽  
Rui A. Carvalho ◽  
Abilio J. F. N. Sobral ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Conformational Studies

scholarly journals A New Approach Using Aromatic-Solvent-Induced Shifts in NMR Spectroscopy to Analyze β-Lactams with Various Substitution Patterns

Synlett ◽  
2019 ◽  
Vol 31 (02) ◽  
pp. 158-164 ◽  
Author(s):  
Leticia Chavelas-Hernández ◽  
Jonathan R. Valdéz-Camacho ◽  
Luis G. Hernández-Vázquez ◽  
Blanca E. Dominguez-Mendoza ◽  
María G. Vasquez-Ríos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
1H Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Aromatic Solvent ◽  
Functional Theory ◽  
New Approach ◽  
Lactam Ring

The chemical shifts of protons depend not only on the properties of the solute molecule but also on the medium in which the solute resides. A series of β-lactams with various substitution patterns were synthesized to study aromatic-solvent-induced shifts (ASISs) in chloroform and benzene by using 1H NMR spectroscopy. The results agreed with those obtained by theoretical density functional theory calculations. The protons of the β-lactam ring are the most affected by the ASIS effect, and they tend to overlap due to the anisotropic effect of benzene.

scholarly journals Global Aromaticity and Antiaromaticity in Porphyrin Nanoring Anions

2019 ◽  
Author(s):  
Martin D. Peeks ◽  
Michael Jirasek ◽  
Timothy D. W. Claridge ◽  
Harry L. Anderson
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Charge Distribution ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Conjugated Oligomers ◽  
Functional Theory

Doping, through oxidation or reduction, is often used to modify the properties of π-conjugated oligomers. In most cases, the resulting charge distribution is difficult to determine. If the oligomer is cyclic and doping establishes global aromaticity or antiaromaticity, then it is certain that the charge is fully delocalized over the entire perimeter of the ring. Here we show that reduction of a six-porphyrin nanoring using decamethylcobaltocene results in global aromaticity (in the 6– state; [90 π]) and antiaromaticity (in the 4– state; [88 π]), consistent with Hückel’s rules. Aromaticity is assigned by NMR spectroscopy and density-functional theory calculations. <br>

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