Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex

Paul M. Nave; M. Draganjac; Bryon Ward; A. W. Cordes; Tosha M. Barclay; Thomas R. Cundari; Jorge Juan Carbó; Feliu Maseras

doi:10.1016/S0020-1693(01)00355-3

Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex

Paul M. Nave, M. Draganjac, Bryon Ward, A. W. Cordes, Tosha M. Barclay, Thomas R. Cundari, Jorge Juan Carbó, Feliu Maseras

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

5 Citations (Scopus)

Abstract

Dissolution of [CpRu(PPh3)(SC4H8)2] CF3SO3in thietane/CH2Cl2with stirring yields the title compound [CpRu(PPh3)(SC3H6)2] CF3SO3(I). The single crystal X-ray structure shows a disparity in the puckering of the two thietanes. One thietane ligand is near-planar, with torsion angles of ±1.5(5)° for CSCC and ±1.8(4)° for CCCS; the second thietane ligand of I has torsion angles of ±21.0(4)° for CSCC and ±25.0(3)° for CCCS. Compound I contains both the largest and the smallest torsion angles for any complex reported. Theoretical calculations were carried out for both thietane and for I using the GAMESS and GAUSSIAN 98 packages. © 2001 Elsevier Science B.V.

Original language	English
Pages (from-to)	13-18
Journal	Inorganica Chimica Acta
Volume	316
Issue number	1-2
DOIs	https://doi.org/10.1016/S0020-1693(01)00355-3
Publication status	Published - 7 May 2001

Keywords

Crystal structures
Cyclopentadienyl complexes
Ruthenium complexes
Thietane complexes

Access to Document

10.1016/S0020-1693(01)00355-3

Cite this

@article{423b41589f7b49bb89b79dab8920fe9b,

title = "Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex",

abstract = "Dissolution of [CpRu(PPh3)(SC4H8)2] CF3SO3in thietane/CH2Cl2with stirring yields the title compound [CpRu(PPh3)(SC3H6)2] CF3SO3(I). The single crystal X-ray structure shows a disparity in the puckering of the two thietanes. One thietane ligand is near-planar, with torsion angles of ±1.5(5)° for CSCC and ±1.8(4)° for CCCS; the second thietane ligand of I has torsion angles of ±21.0(4)° for CSCC and ±25.0(3)° for CCCS. Compound I contains both the largest and the smallest torsion angles for any complex reported. Theoretical calculations were carried out for both thietane and for I using the GAMESS and GAUSSIAN 98 packages. {\textcopyright} 2001 Elsevier Science B.V.",

keywords = "Crystal structures, Cyclopentadienyl complexes, Ruthenium complexes, Thietane complexes",

author = "Nave, {Paul M.} and M. Draganjac and Bryon Ward and Cordes, {A. W.} and Barclay, {Tosha M.} and Cundari, {Thomas R.} and Carb{\'o}, {Jorge Juan} and Feliu Maseras",

year = "2001",

month = may,

day = "7",

doi = "10.1016/S0020-1693(01)00355-3",

language = "English",

volume = "316",

pages = "13--18",

journal = "Inorganica Chimica Acta",

issn = "0020-1693",

publisher = "Elsevier BV",

number = "1-2",

}

TY - JOUR

T1 - Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex

AU - Nave, Paul M.

AU - Draganjac, M.

AU - Ward, Bryon

AU - Cordes, A. W.

AU - Barclay, Tosha M.

AU - Cundari, Thomas R.

AU - Carbó, Jorge Juan

AU - Maseras, Feliu

PY - 2001/5/7

Y1 - 2001/5/7

N2 - Dissolution of [CpRu(PPh3)(SC4H8)2] CF3SO3in thietane/CH2Cl2with stirring yields the title compound [CpRu(PPh3)(SC3H6)2] CF3SO3(I). The single crystal X-ray structure shows a disparity in the puckering of the two thietanes. One thietane ligand is near-planar, with torsion angles of ±1.5(5)° for CSCC and ±1.8(4)° for CCCS; the second thietane ligand of I has torsion angles of ±21.0(4)° for CSCC and ±25.0(3)° for CCCS. Compound I contains both the largest and the smallest torsion angles for any complex reported. Theoretical calculations were carried out for both thietane and for I using the GAMESS and GAUSSIAN 98 packages. © 2001 Elsevier Science B.V.

AB - Dissolution of [CpRu(PPh3)(SC4H8)2] CF3SO3in thietane/CH2Cl2with stirring yields the title compound [CpRu(PPh3)(SC3H6)2] CF3SO3(I). The single crystal X-ray structure shows a disparity in the puckering of the two thietanes. One thietane ligand is near-planar, with torsion angles of ±1.5(5)° for CSCC and ±1.8(4)° for CCCS; the second thietane ligand of I has torsion angles of ±21.0(4)° for CSCC and ±25.0(3)° for CCCS. Compound I contains both the largest and the smallest torsion angles for any complex reported. Theoretical calculations were carried out for both thietane and for I using the GAMESS and GAUSSIAN 98 packages. © 2001 Elsevier Science B.V.

KW - Crystal structures

KW - Cyclopentadienyl complexes

KW - Ruthenium complexes

KW - Thietane complexes

U2 - 10.1016/S0020-1693(01)00355-3

DO - 10.1016/S0020-1693(01)00355-3

M3 - Article

SN - 0020-1693

VL - 316

SP - 13

EP - 18

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

IS - 1-2

ER -

Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex

Abstract

Keywords

Access to Document

Fingerprint

Cite this