A THEORETICAL INVESTIGATION OF STRUCTURAL, SPECTROSCOPIC AND THERMODYNAMIC PROPERTIES OF CYCLODECANE

2007 ◽  
Vol 06 (02) ◽  
pp. 281-299 ◽  
Author(s):  
DALVA E. C. FERREIRA ◽  
WAGNER B. DE ALMEIDA ◽  
HÉLIO F. DOS SANTOS
Keyword(s):  
Quantum Chemical ◽  
Nmr Spectra ◽  
Energy Surface ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Torsion Potential ◽  
Good Accordance ◽  
First Time ◽  
Good Agreement ◽  
C Nmr

The torsion potential energy surface for cyclodecane has been examined using molecular mechanics and quantum chemical methods. The boat-chair-boat (BCB) conformer is predicted as the most stable structure at all levels of theory employed, in agreement with low temperature experiments. We found 13 low-energy conformers that cover a range of ~10 kcal mol-1. The relative abundance of the main isomers (named BCB, TBC, TBCC and TCCC) as a function of the temperature is discussed. In addition, energy calculations at high correlated levels of theory (MP4(SDTQ) and CCSD(T)) were for the first time performed for these conformations. In general, the predicted Gibbs population is in fairly good agreement with the experimental data. The simulated IR, VCD and 13 C NMR spectra were obtained showing good accordance with the observed data, providing important features for conformational analysis of cyclodecane.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

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