Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 water cluster

1992 ◽  
Vol 114 (5) ◽  
pp. 1604-1605 ◽  
Author(s):  
J. F. Hinton ◽  
P. Guthrie ◽  
P. Pulay ◽  
K. Wolinski
Keyword(s):  
Hydrogen Atom ◽  
Chemical Shift ◽  
Ab Initio ◽  
Water Cluster ◽  
Chemical Shift Anisotropy ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation

Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

2004 ◽  
Vol 396 (4-6) ◽  
pp. 308-315 ◽  
Author(s):  
Fabien Pascale ◽  
Sergio Tosoni ◽  
Claudio Zicovich-Wilson ◽  
Piero Ugliengo ◽  
Roberto Orlando ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation

Theoretical Study on the Mechanism of Robinson's Synthesis of Tropinone

2003 ◽  
Vol 2003 (9) ◽  
pp. 580-583 ◽  
Author(s):  
Nityagopal Mondal ◽  
Sannyasi Charan Mandal ◽  
Gourab Kanti Das ◽  
Sarbananda Mukherjee
Keyword(s):  
Ab Initio ◽  
Mannich Reaction ◽  
Theoretical Study ◽  
Bond Formation ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Carbon Bond ◽  
Mechanical Calculation ◽  
Carbon Carbon Bond ◽  
Water Elimination

Ab initio quantum mechanical calculation reveals that the first Mannich reaction in Robinson's tropinone synthesis involves both carbon–carbon bond formation and water elimination, which is followed by tautomerisation and a second Mannich reaction to form the protonated tropinone.

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