Te-Te interactions in inorganic rings with sulfur donors

J 2003

Te-Te interactions in inorganic rings with sulfur donors

BANDEIRRA, NAG; LF VEIROS; MJ CALHORDA a J NOVOSAD

Základní údaje

Originální název

Te-Te interactions in inorganic rings with sulfur donors

Autoři

BANDEIRRA, NAG (620 Portugalsko); LF VEIROS (620 Portugalsko); MJ CALHORDA (620 Portugalsko, garant) a J NOVOSAD (203 Česká republika)

Vydání

INORGANICA CHIMICA ACTA, SWITZERLAND, ELSEVIER SCIENCE SA, 2003, 0020-1693

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10402 Inorganic and nuclear chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 1.578

Kód RIV

RIV/00216224:14310/03:00008738

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000187229700035

Klíčová slova anglicky

inorganic rings; Te compounds; Se compounds; x-ray structures; DFT calculations; MP2 calculations

Štítky

DFT calculations, inorganic rings, MP2 calculations, Se compounds, Te compounds, x-ray structures

Změněno: 28. 5. 2004 21:57, doc. RNDr. Josef Novosad, CSc.

Anotace

V originále

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.

Návaznosti

GA203/99/0067, projekt VaV

Název: Pronájem krystalografických databází

MSM 143100011, záměr

Název: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Citovat

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

@article{555396,
   author = {Bandeirra, NAG and Veiros, LF and Calhorda, MJ and Novosad, J},
   article_location = {SWITZERLAND},
   article_number = {-},
   keywords = {inorganic rings; Te compounds; Se compounds; x-ray structures; DFT calculations; MP2 calculations},
   language = {eng},
   issn = {0020-1693},
   journal = {INORGANICA CHIMICA ACTA},
   title = {Te-Te interactions in inorganic rings with sulfur donors},
   volume = {356},
   year = {2003}
}

TY  - JOUR
ID  - 555396
AU  - Bandeirra, NAG - Veiros, LF - Calhorda, MJ - Novosad, J
PY  - 2003
TI  - Te-Te interactions in inorganic rings with sulfur donors
JF  - INORGANICA CHIMICA ACTA
VL  - 356
IS  - -
SP  - 319-327
EP  - 319-327
PB  - ELSEVIER SCIENCE SA
SN  - 00201693
KW  - inorganic rings
KW  - Te compounds
KW  - Se compounds
KW  - x-ray structures
KW  - DFT calculations
KW  - MP2 calculations
N2  - 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.
ER  -

BANDEIRRA, NAG; LF VEIROS; MJ CALHORDA a J NOVOSAD. Te-Te interactions in inorganic rings with sulfur donors. \textit{INORGANICA CHIMICA ACTA}. SWITZERLAND: ELSEVIER SCIENCE SA, 2003, roč.~356, -, s.~319-327. ISSN~0020-1693.

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