INTERACTION OF THE DIOXYGEN MOLECULE WITH THE C96H24 POLYAROMATIC HYDROCARBON CLUSTER: A QUANTUM CHEMICAL INSIGHT

2008 ◽  
Vol 22 (13) ◽  
pp. 2115-2127
Author(s):  
VOLODYMYR D. KHAVRYUCHENKO ◽  
YURIJ A. TARASENKO ◽  
VOLODYMYR V. STRELKO ◽  
OLEKSIY V. KHAVRYUCHENKO ◽  
VLADYSLAV V. LISNYAK
Keyword(s):  
Quantum Chemical ◽  
Polyaromatic Hydrocarbons ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Multiplicity ◽  
Polyaromatic Hydrocarbon ◽  
Superoxide Ion ◽  
Cluster A ◽  
Modern Phys

Interaction of the previously described [V. D. Khavryuchenko, Y. A. Tarasenko, V. V. Strelko, O. V. Khavryuchenko and V. V. Lisnyak, Quantum chemical study of polyaromatic hydrocarbons in high multiplicity states, Int. J. Modern. Phys. B21, 4507 (2007), in press] polyaromatic hydrocarbon (PAH) C 96 H 24 with dioxygen molecule and KO2 have been quantum chemically examined. The probability of existence of the oxygen superoxide ion-radical O 2 adsorbed on the surface of the PAH is critically discussed.

QUANTUM CHEMICAL STUDY OF POLYAROMATIC HYDROCARBONS IN HIGH MULTIPLICITY STATES

2007 ◽  
Vol 21 (26) ◽  
pp. 4507-4515 ◽  
Author(s):  
VOLODYMYR D. KHAVRYUCHENKO ◽  
YURIJ A. TARASENKO ◽  
VOLODYMYR V. STRELKO ◽  
OLEKSIY V. KHAVRYUCHENKO ◽  
VLADYSLAV V. LISNYAK
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Polyaromatic Hydrocarbons ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Multiplicity ◽  
Ab Initio Methods ◽  
Energetic Stability

A study of polyaromatic hydrocarbons by semiempirical PM3 and ab initio methods in MINI and STO 6G-31 bases has been performed for compounds with different numbers of rings. The optimized space and electronic structures have been derived. The multiplicity states effect on the energetic stability of the polyaromatic hydrocarbons is examined. It is shown that the high multiplicity states become more energetically preferable with the growth of the PAH size.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
Sign in / Sign up

Export Citation Format

Share Document