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Tetrahedron Letters, ISSN 0040-4039, 2009, Volume 50, Issue 18, pp. 2135 - 2139
, -Dimethyl cyclic ketene , -acetals react with two or three equivalents of isocyanates to generate tetrasubstituted push–pull alkene derivatives in one-pot... 
HYDROGEN | DIELS-ALDER REACTIONS | KETENE-N,X-ACETALS X | NMR-SPECTROSCOPY | AB-INITIO | ETHYLENES | ISOMERIZATION | CHEMISTRY, ORGANIC | OLEFINS | ACETALS | POLYMERIZATION | Isocyanates | Olefins
Journal Article
2. Full Text Theoretical studies on the desulfurization of benzothiophene (thianaphthene) and thienothiophene (thiophthene) by carbon-sulfur bond cleavage: binuclear iron carbonyl intermediatesElectronic supplementary information (ESI) available: Tables S1 to S4: harmonic vibrational frequencies and infrared intensities for the (C8H6S)Fe2(CO)n (n = 6, 5) structures BTh6-1, BTh5-1, BTh5-2, and BTh5-3; Tables S5 to S8: harmonic vibrational frequencies and infrared intensities for the (C6H4S2)Fe2(CO)n (n = 6, 5) structures anti-ThTh6-1, anti-ThTh5-1, anti-ThTh5-2 and anti-ThTh5-3; Tables S9 to S12: harmonic vibrational frequencies and infrared intensities for the (C6H4S2)Fe2(CO)n (n = 6, 5) structures syn-ThTh6-1, syn-ThTh5-1, syn-ThTh5-2 and syn-ThTh5-3; Tables S13 to S16: Cartesian coordinates and total energies for the (C8H6S)Fe2(CO)n (n = 6, 5) structures Bth6-1, Bth5-1, Bth5-2, and Bth5-3; Tables S17 to S20: Cartesian coordinates and total energies for the (C6H4S2)Fe2(CO)n (n = 6,5) structures anti-ThTh6-1, anti-ThTh5-1, anti-ThTh5-2 and anti-ThTh5-3; Tables S21 to S24: Cartesian coordinates and total energies for the syn (C6H4S2)Fe2(CO)n (n = 6, 5) structures syn-ThTh6-1, syn-ThTh5-1, syn-ThTh5-2 and syn-ThTh5-3. Table S25: total energies, relative energies, and Fe-Fe and S-Fe distances for the structures of (C8H6S)Fe2(CO)6 and (C8H6S)Fe2(CO)5BTh6-1, BTh5-1, BTh5-2, and BTh5-3; Table S26: total energies, relative energies, and Fe-Fe and S-Fe distances for the (C6H4S2)Fe2(CO)6 structures ThTh6-1 and syn-ThTh6-1; Table S27: total energies, relative energies, and Fe-Fe and S-Fe distances for the (C6H4S2)Fe2(CO)5 structures ThTh5-n (n = 1, 2, 3) and the syn-(C6H4S2)Fe2(CO)5 structures syn-ThTh5-n (n = 1 to 3); Table S28: harmonic ν(CO) vibrational frequencies predicted for the (C8H6S)Fe2(CO)n and (C6H4S2)Fe2(CO)n (n = 6, 5) structures; complete Gaussian reference; Fig. S1: the (C8H6S)Fe2(CO)6 and (C8H6S)Fe2(CO)5 structures BTh6-1, BTh5-1, BTh5-2, and BTh5-3; Fig. S2: the lowest-lying (C6H4S2)Fe2(CO)6 and (C6H4S2)Fe2(CO)5 structures anti-ThTh6-1 and anti-ThTh5-1; Fig. S3: the (C6H4S2)Fe2(CO)5 structures anti-ThTh5-2 and anti-ThTh5-3; Fig. S4: the lowest-lying syn-(C6H4S2)Fe2(CO)6 and syn-(C6H4S2)Fe2(CO)5 structures syn-ThTh6-1 and syn-ThTh5-1; Fig. S5: The syn-(C6H4S2)Fe2(CO)5 structures syn-ThTh5-2 and syn-ThTh5-3. See DOI: 10.1039/c5nj01266j
ISSN 1144-0546, 8/2015, Volume 39, Issue 9, pp. 74 - 745
Thiophene is known experimentally to be desulfurized by Fe 3 (CO) 12 under mild conditions to give the tricarbonyl ferrole (η 4 ,η 2 -C 4 H 4 )Fe 2 (CO) 6 . A... 
Journal Article
3. Full Text Binuclear iron carbonyl complexes of thialeneElectronic supplementary information (ESI) available: Tables S1-S4: harmonic vibrational frequencies (in cm−1) and infrared intensities (in parentheses, in km mol−1) for the (thialene)Fe2(CO)n (n = 6, 5) structures 6S-1, 6S-2, 6S-3, and 5S-1; Tables S5-S9: harmonic vibrational frequencies (in cm−1) and infrared intensities (in parentheses, in km mol−1) for the (thialene)Fe2(CO)4 structures 4T-n (n = 1-5); Tables S10-S14: harmonic vibrational frequencies (in cm−1) and infrared intensities (in parentheses, in km mol−1) for the (thialene)Fe2(CO)4 structures 4S-n (n = 1-5); Tables S15-S18: Cartesian coordinates and total energies for the (thialene)Fe2(CO)n (n = 6, 5) structures 6S-n (n = 1-3) and 5S-1; Tables S19-S23: Cartesian coordinates and total energies for the (thialene)Fe2(CO)4 structures 4T-n (n = 1-5); Tables S24-S28: Cartesian coordinates and total energies for the (thialene)Fe2(CO)4 structures 4S-n (n = 1-5); Table S29: total energies (E, in hartree), relative energies (E, in kcal mol−1), and Fe-Fe and S-Fe distances (in Å) for the (thialene)Fe2(CO)6 and (thialene)Fe2(CO)5 structures 6S-n (n = 1-3) and 5S-1; Table S30: total energies (E, in hartree), relative energies (E, in kcal mol−1), and Fe-Fe and S-Fe distances (in Å) for the (thialene)Fe2(CO)4 structures 4T-n (n = 1-5); Table S31: total energies (E, in hartree), relative energies (E, in kcal mol−1), and Fe-Fe and S-Fe distances (in Å) for the (thialene)Fe2(CO)4 structures 4S-n (n = 1-5); Table S32: harmonic ν(CO) vibrational frequencies (in cm−1) predicted by the BP86 method for (thialene)Fe2(CO)n (n = 6, 5) structures; Table S33: harmonic ν(CO) vibrational frequencies (in cm−1) predicted by the BP86 method for (C8H6S)Fe2(CO)4 structures; Fig. S1: the (thialene)Fe2(CO)6 structures 6S-n (n = 1 to 3); Fig. S2: the (thialene)Fe2(CO)5 structure 5S-1; Fig. S3: the triplet (thialene)Fe2(CO)4 structures 4T-n (n = 1 to 5); Fig. S4: the singlet (thialene)Fe2(CO)4 structures 4S-n (n = 1 to 5); complete Gaussian reference. See DOI: 10.1039/c6ra14458f
09/2016, Volume 6, Issue 86, pp. 82661 - 82668
Thialene (C 8 H 6 S) is an isomer of benzothiophene and related to azulene by replacement of a C&z.dbd;C unit in the seven-membered ring by a sulfur atom. The... 
Journal Article
ISSN 1144-0546, 5/2015, Volume 39, Issue 5, pp. 378 - 3718
The cyclopentadienyliron trifluorophosphine hydride CpFe(PF 3 ) 2 H, in contrast to CpFe(CO) 2 H, is a stable compound that can be synthesized by reacting... 
Journal Article
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 05/2008, Volume 47, Issue 9, pp. 3869 - 3878
The structures and energetics of the experimentally known Os(CO) n (n = 3−5), Os2(CO)9, and Os2(CO)8 have been investigated using density functional theory.... 
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 2011, Volume 52, Issue 8, pp. 853 - 858
Five and six-membered cyclic ketene- , -acetals, generated in situ from 2,3-dimethyl-2-oxazolinium iodide or 2,3-dimethyl-2-oxazinium iodide and triethylamine,... 
Cyclic ketene acetal | Lactam | Rearrangement | ACID | KETENE-N,X-ACETALS X | N,O-ACETALS | CHEMISTRY, ORGANIC | ACETALS | POLYMERIZATION | HETEROCYCLIC KETENE AMINALS | SUBSTITUENT | RING | ISOCYANATES | COPOLYMERIZATION | Isocyanates | Synthesis (chemistry) | Iodides | Refluxing | Aromatic compounds | Triethylamine | Tetrahedrons | Amides
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 11/2018, Volume 24, Issue 11, p. Article Number: 327
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2017, Volume 56, Issue 21, pp. 5760 - 5764
Journal Article
Tetrahedron, ISSN 0040-4020, 2010, Volume 66, Issue 16, pp. 2919 - 2927
Push–pull alkenes can be quickly accessed by cyclic ketene- , ′-acetal chemistry. A number of push–pull structures with a wide span of double bond lengths and... 
X-ray crystallography | Ketene acetal | Push–pull alkene | Double bond twist | Double bond elongation | Push-pull alkene | ACID | DIELS-ALDER REACTIONS | PI-ELECTRON DISTRIBUTION | NMR-SPECTROSCOPY | AB-INITIO | CHEMISTRY, ORGANIC | DYNAMIC BEHAVIOR | H-1 | CATIONIC-POLYMERIZATION | KETENE ACETALS | OLEFINS | Isocyanates | Dichloropropane | Chemical properties | Analysis | Olefins | Chlorides
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2006, Volume 128, Issue 35, pp. 11376 - 11384
The trinuclear iron carbonyls Fe3(CO) n (n = 12, 11, 10, 9) have been studied by density functional theory using the B3LYP and BP86 functionals. The... 
Journal Article