Vibrational analysis of an electron donor-acceptor substituted adamantane based on ab initio calculations

1997 ◽  
Vol 53 (12) ◽  
pp. 2079-2093 ◽  
Author(s):  
Mark Lilichenko ◽  
Jan W. Verhoeven ◽  
Anne B. Myers
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Donor ◽  
Vibrational Analysis ◽  
Donor Acceptor

Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study

1996 ◽  
Vol 248 (3-4) ◽  
pp. 153-157 ◽  
Author(s):  
S. Salai Cheettu Ammal ◽  
S.P. Ananthavel ◽  
J. Chandrasekhar ◽  
P. Venuvanalingam ◽  
M.S. Hegde
Keyword(s):  
Ab Initio ◽  
Diethyl Ether ◽  
Electron Donor ◽  
Donor Acceptor ◽  
Ab Initio Mo

Regular polyhedral molecules. P20 and its inclusion compounds

1998 ◽  
Vol 76 (9) ◽  
pp. 1274-1279 ◽  
Author(s):  
Lubomír Rulísek ◽  
Zdenek Havlas ◽  
Stanislav Hermánek ◽  
Jaromír Plesek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Inclusion Compounds ◽  
Vibrational Analysis ◽  
Kinetic Stability ◽  
Stabilizing Agents ◽  
Geometrical Properties ◽  
Regular Dodecahedron ◽  
Phosphorus Clusters ◽  
High Level

Based upon the geometrical properties of regular polyhedrons, the possibility of the existence of certain polyhedral molecules composed of only one element is investigated. A very promising candidate - the regular dodecahedron - is selected as the convenient polyhedral structural pattern and phosphorus as the appropriate element. A series of high-level ab initio calculations is performed on the dodecahedral P20 molecule, including predictions of its thermodynamic and kinetic stability, natural bond orbital analysis, vibrational analysis, and inclusion of some elements into the molecular skeleton. Due to the potential stabilizing agents that may eventually form stable inclusion compounds and the estimated high kinetic stability, the question of the possible existence of P20 is answered in the positive.Key words: ab initio calculations, inclusion compounds, P20, phosphorus clusters, polyhedra.

On the conformation of malonyl dichloride, ClC(O)CH2C(O)Cl. Vibrational analysis and ab initio calculations

1996 ◽  
Vol 364 (2-3) ◽  
pp. 189-196 ◽  
Author(s):  
M.M. Schiavoni ◽  
H.-G. Mack ◽  
H. Di Loretto ◽  
C.O.Della Védova
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Analysis
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