ChemInform Abstract: Vibrational Spectra and ab initio Quantum Mechanical Calculation of Energy, Geometry and Vibrational Frequencies of the Oxothiophosphate Ions PO3S3-, PO2S3- 2 and POS3- 3

ChemInform ◽  
2010 ◽  
Vol 25 (29) ◽  
pp. no-no
Author(s):  
W. BROCKNER ◽  
B. JENDRZOK ◽  
F. MENZEL ◽  
V. R. JENSEN ◽  
M. YSTENES
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
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.

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

2004 ◽  
Vol 31 (8) ◽  
pp. 559-564 ◽  
Author(s):  
M. Prencipe ◽  
F. Pascale ◽  
C. M. Zicovich-Wilson ◽  
V. R. Saunders ◽  
R. Orlando ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation
Sign in / Sign up

Export Citation Format

Share Document