Theoretical studies of heterofullerenes C68X2 (X = N, B)

1999 ◽  
Vol 77 (3) ◽  
pp. 291-298 ◽  
Author(s):  
Zhongfang Chen ◽  
Keqin Ma ◽  
Yinming Pan ◽  
Xuezhuang Zhao ◽  
Auchin Tang
Keyword(s):  
Systematic Investigation ◽  
Molecular Structures ◽  
Ionization Potentials ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Electron Affinities ◽  
Static Properties ◽  
Doped Fullerenes ◽  
Semiempirical Mndo

A systematic investigation on the molecular structures of the possible energetically favored isomers of C68X2 (X = N, B) has been performed using the semiempirical MNDO, AM1, and PM3 methods. The most stable isomer of C68X2 was computed, and the static properties such as heats of atomization, ionization potentials, electron affinities, absolute electronegativities, and global hardness have been predicted theoretically. The proposition that the changes of hybridization from sp2 to sp3 are the predominant factors of the regiochemistry for both C60X2 and C58X2 are supported by the calculations, and the regioselectivity of the doped fullerenes may be deduced in light of the knowledge of the fullerene adducts based on this proposition.Key words: C68N2, C68B2, MNDO, AM1, PM3.

scholarly journals Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

2016 ◽  
Vol 13 (1) ◽  
pp. 389-391 ◽  
Author(s):  
O. Dolgounitcheva ◽  
Manuel Díaz-Tinoco ◽  
V. G. Zakrzewski ◽  
Ryan M. Richard ◽  
Noa Marom ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Propagator ◽  
Acceptor Molecules

Theoretical Study of Ethylene Addition to O=W(=CH2)(CH3)2

2007 ◽  
Vol 62 (3) ◽  
pp. 367-372 ◽  
Author(s):  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Functional Theory ◽  
B3lyp Level ◽  
Rhenium Compound ◽  
Favorable Reaction

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significant differences. The energetically most favourable reaction of the tungsten system W1 is the [2+2]W,C addition across theW=C double bond yielding the metallacyclobutane W3a which then rearranges to the slightly more stable isomer W3b. The [2+2]Re,C addition of the rhenium compound yielding the metallacyclobutane Re3a has the lowest activation barrier for the ethylene addition to the rhenium system, but the reaction is endothermic while the exothermic formation of the more stable isomer Re3b has a much higher activation barrier. The [3+2]C,O addition Os1+C2H4→Os2 is the thermodynamically most favorable reaction of the osmium compound.

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