Metallacarboranes and their interactions: theoretical insights and their applicability

0376887 - ÚOCHB 2013 RIV GB eng J - Journal Article
Farras, P. - Juárez-Pérez, E. J. - Lepšík, Martin - Luque, R. - Núnez, R. - Teixidor, F.
Metallacarboranes and their interactions: theoretical insights and their applicability.
Chemical Society Reviews. Roč. 41, č. 9 (2012), s. 3445-3463. ISSN 0306-0012. E-ISSN 1460-4744
R&D Projects: GA AV ČR IAAX00320901
Institutional research plan: CEZ:AV0Z40550506
Keywords : density-functional theory * nonlinear-optical properties * NMR chemical-shifts * HIV protease * sandwich complexes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 24.892, year: 2012

This tutorial review will deal with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. This contribution is devoted to guide experimental chemists through calculations that some years ago were reserved to theoretical specialists. The widespread availability of fast computers enables nowadays studies of complex compounds (e.g. metallacarboranes) from different perspectives including simulation of NMR, infrared or Raman spectra and calculation of other properties such as atomic charges or inter-/intramolecular interactions. The insights gained on the basis of theoretical calculations are crucial for either finding novel or improving existing applications of metallacarboranes. For example, in the case of enzyme inhibitors, the interactions of the metallacarboranes with the surrounding protein and how the interaction affects the efficiency are difficult problems to study experimentally. The use of theoretical tools can provide a detailed understanding of the physico-chemical basis of the interactions and thus offers a chance to control the overall process.
Permanent Link: http://hdl.handle.net/11104/0209181