Heteroborane Chemistry Beyond Frontiers Designing Properties With Electronic Structure Computations

J.M. OLIVA; O.B. OÑA; J. FANFRLIK; N.C.D. PATEL; D. ROCA-SANJUAN; G.E. MASSACCESI; L. CERDAN; D. HNYK; R. NOTARIO; A. FRANCES-MONERRIS; D.R. ALCOBA; M. LONDESBOROUGH; M.A, FOX; J.Z. DAVALOS

Sitjes

Congreso; XXXVII Reunión Bienal De La Real Sociedad Española De Química; 2017

Real Sociedad Española De Química

Apart from carbon, boron is probably the only element that combines with most elements from the Periodic Table, forming polyhedral rich molecular architectural constructs. Combination of boron and hydrogen form the well-known boranes or boron hydrides [1], and substitution of boron atoms by carbon atoms in polyhedral cages leads to the carborane compounds family [2]. Monographs on organic (carbon) chemistry describing reaction mechanisms [3], magnetic [4] and superconductor [5] materials, or photophysical and photochemical properties [6] have been extensively published. Notwithstanding, publications on heteroborane chemistry have mainly been focused on synthetic and structural aspects [2]. Hence, the description and prediction of properties derived from electronic structure computations - in ground and excited states - are highly desirable for this type of compounds, in order to predict optimal properties. In this contribution, recent advances from the computational-chemistry point of view will be presented with recently published works [7-10]. References [1] WN Lipscomb. Boron Hydrides. Benjamin WA, Inc., NY. 1963. [2] RN Grimes. Carboranes. 3rd  ed., Elsevier, San Diego. 2016. [3] FA Carey, RM Giuliano. Organic Chemistry. 10th ed., McGraw-Hill, NY. 2016. [4] SN Datta, CO Trindle, F Illas. Theoretical and Computational Aspects of Magnetic Organic Molecules. World Scientific Publishing, London. 2014. [5] L Ouahab, E Yagubskii (eds). Organic Conductors, Superconductors and Magnets: From Synthesis to Molecular Electronics, Kluwer Academic Publishers, Dordrecht. 2004. [6] NJ Turro, V Ramamurthy, JC Scaiano. Modern Molecular Photochemistry of Organic Molecules. University Science Books, CA. 2010. [7] D Hnyk, M McKee (eds). Boron: The Fifth Element.  Springer, Dordrecht. 2015. [8] DR Alcoba, OB Oña, GE Massaccesi, A Torre, L Lain, R Notario, JM Oliva-Enrich. Mol. Phys. 2016, 114:400. [9] OB Oña, DR Alcoba, A Torre, L Lain, GE Massaccesi, JM Oliva-Enrich. Theor. Chem. Acc. 2017, 136:35, 1-8. [10] MGS Londesborough, J Dolanský, L Cerdán, K Lang, T Jelínek, JM Oliva-Enrich, D Hnyk, D Roca-Sanjuán, A Francés-Monerris, J Martincík, M Nikl, JD Kennedy. Adv. Opt. Mat. 2017, DOI:10.1002/ adom.201600694