By Juan J. Novoa, Manuel F. Ruiz López
This quantity collects study findings provided on the eighth variation of the digital constitution: ideas and functions (ESPA-2012) foreign convention, held in Barcelona, Spain on June 26-29, 2012. The contributions disguise examine paintings on equipment and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technology. initially released within the magazine Theoretical Chemistry money owed, those striking papers are actually on hand in a hardcover print layout, in addition to a unique digital variation. This quantity presents worthy content material for all researchers in theoretical chemistry, and should specifically gain these study teams and libraries with constrained entry to the journal.
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Additional resources for 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts
Alcoba DR, Lain L, Torre A, Bochicchio RC (2009) Chem Phys Lett 470:136 25. Alcoba DR, Torre A, Lain L, Bochicchio RC (2011) J Chem Theory Comput 7:3560 26. Soda T, Kitagawa Y, Onishi T, Takano Y, Shigeta Y, Nagao H, Yoshioka Y, Yamaguchi K (2000) Chem Phys Lett 319:223 27. Herrmann C, Yu L, Reiher M (2006) J Comput Chem 27:1223 28. Cioﬁnia I, Adamo C, Barone V, Berthier G, Rassat A (2005) Chem Phys 309:133 29. Philips JJ, Hudspeth MA, Browne PM Jr, Peralta JE (2010) Chem Phys Lett 495:146 coupling between the carborane cages is due to the ethylene and acetylene bridge unit as clearly shown through spin density plots.
In the past years, different studies have tried to propose new routes to an improved CO2-philicity, a concept that was introduced by analogy with the properties of aqueous systems and which has been related to Lewis acid/ base (LA–LB) interactions. The ﬁrst success in the design of CO2-philic materials was achieved with the development of ﬂuorinated polymers . However, the technology used for ﬂuorination is quite expensive, and it can be problematic from the environmental viewpoint . The interpretation of the CO2-philic character of ﬂuorinated compounds, based on experimental and theoretical investigations, has been reviewed in Ref.
Weinhold F, Carpenter JE (1988) In: Naaman R, Vager Z (eds) The structure of small molecules and ions. Plenum Press, New York, p 227 39.