On the performance of continuum solvation models for the solvation energy of small anions

Organometallics

Volumn 25, Issue 1, 2006, Pages 45-47

  Ahlquist, Mårten ^a   Kozuch, Sebastian ^b   Shaik, Sason ^b   Tanner, David ^a   Norrby, Per Ola ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; FREE ENERGY; NEGATIVE IONS; OLEFINS; RELIABILITY THEORY;

CONTINUUM SOLVATION MODELS; SOLVATION; SOLVATION ENERGY;

CONTINUUM MECHANICS;

EID: 30344465029     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0508278     Document Type: Article

References (10)

1. Kozuch, S.; Amatore, C.; Jutand, A.; Shaik, S. Organometallics 2005, 24, 2319.
2. DFT calculations made with the Jaguar 4.2 program package from Schrödinger Inc., Portland, OR: http://www.schrodinger.com.
3. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
4. Senn, H. M.; Ziegler, T. Organometallics 2004, 23, 2980.
5. (a) Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.
6. (b) Nielsen, P. A.; Jaroszewski, J. W.; Norrby, P.-O.; Liljefors, T. J. Am. Chem. Soc. 2001, 123, 2003. Selected publications for further reading on continuum solvation models:
7. (c) Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
8. (d) Orozco, M.; Luque, F. J. Chem. Rev. 2000, 100, 4187.
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