scholarly journals Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts

2021 ◽  
Author(s):  
Eva Cecilia Vargas-Olvera ◽  
Frank José Salas-Sánchez ◽  
Abraham Colin-Molina ◽  
Salvador Pérez-Estrada ◽  
Braulio Rodríguez-Molina ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Inclusion Compounds ◽  
Boron Nitrogen

Behavioral pattern exploration of single guest, hexadecane-1,16-diol and hexadecane in urea inclusion compounds via molecular dynamics simulation

2016 ◽  
Vol 15 (06) ◽  
pp. 1650047 ◽  
Author(s):  
Siti Fatimah Zaharah Mustafa ◽  
Hasmerya Maarof ◽  
Mohammed Abu Naser ◽  
Hassan H. Abdallah ◽  
Ahmad Irfan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Inclusion Compounds ◽  
Behavioral Pattern ◽  
Dynamics Simulation ◽  
Potential Candidate ◽  
Urea Inclusion Compounds ◽  
High Interaction ◽  
Restricted Environment ◽  
Rotational Orientation ◽  
Urea Inclusion

The urea inclusion compounds, a unique polar organic crystalline complex, are considered as a potential candidate for a molecular separator of long chain alkane molecule. A well-defined structure of the crystalline channel systems constructed from hydrogen bonding arrangement of the urea molecules, can be used to understand the fundamental aspects of the processes involving ions or molecules transportation. To do so, in our work, molecular dynamics approach is implemented to understand the behavioral pattern of the hexadecane-1,16-diol and hexadecane guests’ related to translational and rotational orientation along the urea tunnel. Our obtained results reveal that high interaction of hexadecane-1,16-diol with urea host molecules offers a restricted environment inside urea tunnel, resulting in slowing down the guest movement. Hexadecane guest system, on the contrary, exhibits lower interaction whereby the translational and rotational movement is faster. Moreover, as the distance increases (along [Formula: see text]-axis) in the urea tunnel, both guest systems favor a clockwise rotational orientation. Preference of the respected orientation indicates the influence of chiral urea tunnel on achiral guests that is clathrate inside the tunnel structure.

A deuterium NMR study of guest molecular dynamics of acetone in two organic inclusion compounds

1995 ◽  
Vol 73 (12) ◽  
pp. 2196-2207 ◽  
Author(s):  
Paul S. Sidhu ◽  
Jason Bell ◽  
Glenn H. Penner ◽  
Kenneth R. Jeffrey
Keyword(s):  
Molecular Dynamics ◽  
Inclusion Compounds ◽  
Nmr Spectra ◽  
Guest Molecule ◽  
Relaxation Times ◽  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
Deuterium Nmr ◽  
Spin Lattice ◽  
Nmr Study

Deuterium nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation times (T1) are used to investigate the dynamics of the guest molecule, acetone, in tris(5-acetyl-3-thienyl)methane (TATM) and cyclotriveratrylene (CTV) inclusion compounds. 13C CPMAS powder NMR spectra were obtained for each clathrate, to verify inclusion. In acetone: TATM, the guest molecule is undergoing twofold reorientation about the CO bond, exchanging the two methyl groups. An activation energy of 20 (± 1.4) kJ/mol, for the two-site jump motion, was found, independently, from deuterium NMR spectra an T1 measurements. Acetone in CTV performs the same type of motion as acetone in TATM. Activation energies of 25.0 (± 3.2) kJ/mol and 24.1 (± 0.5) kJ/mol were determined using the same two techniques. both inclusion compounds, the rate of methyl rotation within the acetone molecule is greater than 108 Hz even at the lowest temperature measured (84 K). Analytical expressions for the spin-lattice relaxation time (T1), for a twofold jump, were derived. Calculated values of the effective quadrupolar coupling constant and T1min for the guests agree very well with the experimental data. The 84 K spectrum of acetone:TATM unexpectedly shows some asymmetry, the origin of which is discussed. Finally, these two clathrates are compared to the recently examined acetone: tri-ortho-thymotide inclusion compound. Key words: inclusion compounds, deuterium NMR, solid state NMR spectroscopy, molecular dynamics.

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