Ab initio Quantum Chemical Study on Charge Distribution and Molecular Structure of Uranyl (VI) Species with Raman Frequency

2002 ◽  
Vol 39 (6) ◽  
pp. 647-654 ◽  
Author(s):  
Yoshihiro ODA ◽  
Atsushi AOSHIMA
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Charge Distribution ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Raman Frequency

Quantum chemical study of sulfonium ylides: Structure, charge distribution and dipole moments

1980 ◽  
Vol 45 (4) ◽  
pp. 1236-1250 ◽  
Author(s):  
Vladimír Král ◽  
Zdeněk Arnold ◽  
Václav Jehlička ◽  
Otto Exner
Keyword(s):  
Ab Initio ◽  
Charge Distribution ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Quantum Chemical Methods ◽  
Sulfonium Ylide ◽  
Experimental Values ◽  
Sulfonium Ylides

The geometry, charge distribution and dipole moments of parent sulfonium ylide - dimethylsulfoniomethylide (I) - and a series of stabilized sulfonium ylides, including 2-dimethylsulfuranylidene-1,3-cyclopentanedione (VI) prepared in this study, was investigated using the CNDO/2, PCILO and ab initio methods. Values of dipole moments, calculated by quantum chemical methods (CNDO/2 with sp and spd bases, ab initio with the STO-3G basis) as well as by the method of empirical bond moments, are compared with the experimental values determined in dioxane or benzene. Dipole moments of several related ammonium ylides were also studied.

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System
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