Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes

2018 ◽  
Vol 14 (3) ◽  
pp. 1791-1810 ◽  
Author(s):  
Yang Wang ◽  
Sergio Díaz-Tendero ◽  
Manuel Alcamí ◽  
Fernando Martín
Keyword(s):  
Relative Stabilities ◽  
Functionalized Fullerenes

HYDROGEN BONDING IN DIASTEREOISOMERIC α-β AMINOALCOHOLS: A REINVESTIGATION OF THE EPHEDRINES BY N.M.R

1960 ◽  
Vol 38 (1) ◽  
pp. 125-130 ◽  
Author(s):  
James B. Hyne
Keyword(s):  
Hydrogen Bonding ◽  
Polar Solvents ◽  
Relative Stabilities ◽  
Hydrogen Bonded

The results of an n.m.r. study of the diastereoisomeric ephedrine and ψ-ephedrine molecules in non-polar solvents are interpreted and discussed in terms of the relative stabilities of the intramolecularly hydrogen-bonded conformers.

scholarly journals Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Xiangyu Liu ◽  
Liqiong Wang ◽  
Nini Yuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Dielectric Constants ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relative Stabilities ◽  
As Doping ◽  
Quantum Chemistry Calculations ◽  
Heteroatom Substitution

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

Self-assembly of functionalized fullerenes

1999 ◽  
Vol 102 (1-3) ◽  
pp. 1487 ◽  
Author(s):  
H. Hong ◽  
D. Davidov ◽  
C. Kallinger ◽  
U. Lemmer ◽  
J. Feldmann ◽  
...  
Keyword(s):  
Self Assembly ◽  
Functionalized Fullerenes

Factors controlling the relative stabilities of cis- and trans-[PtX2L2] isomers: Chatt and Wilkins—50 years on

2002 ◽  
pp. 278-279 ◽  
Author(s):  
Jeremy N. Harvey ◽  
Katie M. Heslop ◽  
A. Guy Orpen ◽  
Paul G. Pringle
Keyword(s):  
Relative Stabilities ◽  
Cis And Trans
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