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LINUX Cluster Project

Theoretische Untersuchungen an niedervalenten Verbindungen der Hauptgruppenelemente


  • Name: Professur für Siliciumchemie
  • Address: Lichtenbergstraße 4, 85748 Garching
  • Project Proposal Date: 2016-06-16 11:07:07


Computational Investigations on the Low-coordinated Group 13-15 Elements Compounds: Our research interest has been devoted to the investigation on the novel low-valent and low coordinated derivatives of group 13-15 elements (metallylenes, metallyliumylidenes, cations, radicals, multiply bonded compounds, etc.), transition metal and carbene complexes. In addition, we are aiming at finding new application using these main group element compounds in activation of small molecules and catalysis. Experimental study is strongly supported by density functional theory calculations using Gaussian, TURBOMOLE and ORCA software. To understand the bonding situation and electronic nature would bring fruitful insights into these species and rationalization/prediction of their reaction modes. Theoretical analysis includes at first geometry optimization, frequency calculations, charge and spin distributions, spectroscopic simulations, MBO, WBI, NBO, ELF, and AIM analyses. The reaction mechanisms and energetic profiles with transition states as well as intermediates are carefully analyzed. The interplay between experimental and theoretical investigations is considered to be a basis for a successful research and development of novel strategies in synthesis and catalysis.