Te-Te interactions in inorganic rings with sulfur donors

BANDEIRRA, NAG, LF VEIROS, MJ CALHORDA and J NOVOSAD. Te-Te interactions in inorganic rings with sulfur donors. INORGANICA CHIMICA ACTA. SWITZERLAND: ELSEVIER SCIENCE SA, 2003, vol. 356, -, p. 319-327. ISSN 0020-1693.

Basic information

• Original name: Te-Te interactions in inorganic rings with sulfur donors
• Authors: BANDEIRRA, NAG (620 Portugal), LF VEIROS (620 Portugal), MJ CALHORDA (620 Portugal, guarantor) and J NOVOSAD (203 Czech Republic).
• Edition: INORGANICA CHIMICA ACTA, SWITZERLAND, ELSEVIER SCIENCE SA, 2003, 0020-1693.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10402 Inorganic and nuclear chemistry
• Country of publisher: Switzerland
• Confidentiality degree: is not subject to a state or trade secret
• Impact factor: Impact factor: 1.578
• RIV identification code: RIV/00216224:14310/03:00008738
• Organization unit: Faculty of Science
• UT WoS: 000187229700035
• Keywords in English: inorganic rings; Te compounds; Se compounds; x-ray structures; DFT calculations; MP2 calculations
• Tags: DFT calculations, inorganic rings, MP2 calculations, Se compounds, Te compounds, x-ray structures

Abstract

Te(II) forms binuclear complexes with bridging [{S=P(Ph)(2)}(2)N](-) ligands and axial aryl groups with very long (TeTe)-Te-... distances, while Te(I) analogues with [S2P(R)(2)](-) have no axial ligands and exhibit a Te-Te bond. No such selenium complexes have been found, although a square-planar mononuclear derivative of [{S=P(Ph)(2)}(2)N](-) is available for both Te and Se. In an attempt to study the nature of the (TeTe)-Te-... interaction, a variety of theoretical approaches and basis sets was used in order to find the best way to reproduce the (TeTe)-Te-... distance in the Te(II) derivatives. DFT calculations with the ADF program provided the best answer, since MP2 calculations are more computationally demanding. While the formal oxidation state of Te is a requirement for a Te-Te bond, the type of ligand strongly determines the geometry of the binuclear species. The smaller [S2P(R)(2)](-) leads to more asymmetric species, with Te forming a normal Te-S bond and a very weak one; with [{S=P(Ph)(2)}(2)N](-), both Te-S bonds have comparable lengths. Selenium analogues were found to behave similarly.

Links

• GA203/99/0067, research and development project: Name: Pronájem krystalografických databází
• MSM 143100011, plan (intention): Name: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Investor: Ministry of Education, Youth and Sports of the CR, Structure and character of bonding, properties and analysis of synthetic and natural molecular ensembles