Correlations between31P Chemical Shift Anisotropy and Molecular Structure in PolycrystallineO,O‘-Dialkyldithiophosphate Zinc(II) and Nickel(II) Complexes: 31P CP/MAS NMR and Ab Initio Quantum Mechanical Calculation Studies

2005 ◽  
Vol 127 (7) ◽  
pp. 2218-2230 ◽  
Author(s):  
Anna-Carin Larsson ◽  
Alexander V. Ivanov ◽  
Willis Forsling ◽  
Oleg N. Antzutkin ◽  
Anu E. Abraham ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Chemical Shift ◽  
Ab Initio ◽  
Chemical Shift Anisotropy ◽  
Quantum Mechanical Calculation ◽  
Mas Nmr ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Cp Mas Nmr

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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