scholarly journals Structure determination of amyrin isomers in cuticular waxes: a combined DFT/vibrational spectroscopy methodology

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7654-7660
Author(s):  
Luz D. M. Gómez-Pulido ◽  
Rafael C. González-Cano ◽  
Eva Domínguez ◽  
Antonio Heredia
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Structural Characterization ◽  
Structure Determination ◽  
Cuticular Waxes

A new methodology for the structural characterization of amyrins based on DFT calculations and Raman vibrational spectroscopy.

Single Crystal X-Ray Structural Characterization of [BiX2(S2CNEt2)]Infinity∞, X=Cl, Br

1994 ◽  
Vol 47 (2) ◽  
pp. 405 ◽  
Author(s):  
PK Bharadwaj ◽  
AM Lee ◽  
BW Skelton ◽  
BR Srinivasan ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Sulfur Atom ◽  
Structural Characterization ◽  
Structure Determination ◽  
Room Temperature ◽  
X Ray ◽  
Structure Determinations

Single-crystal room-temperature X-ray structure determinations of the title compounds have been carried out. The two compounds are isomorphous, and isomorphous with the previously determined iodide analogue, being monoclinic, P 21/c, a ≈ 10.0, b ≈ 14.9, c ≈ 7.8 Ǻ, β ≈ 92°, Z = 4 formula units; residuals were 0.037, 0.036 for 2197, 1654 'observed' reflections for X = Cl , Br respectively. As in the iodide, the complexes are infinite polymers, with successive bismuth atoms bridged by the two halides and one sulfur atom of the ligand , which also chelates each bismuth. The structure determination of C5H5NCONEt2]2 [Cl5Bi(NC5H5)], isostructural with its thiocarbamoyl analogue, is also recorded.

Lewis-Base Adducts of Lead(II) Compounds. III. Synthesis and Structural Characterization of Mononuclear (Nitrato-O,O′)bis(1,10-phenanthroline)-(thiocyanato-N)lead(II)

1989 ◽  
Vol 42 (2) ◽  
pp. 335 ◽  
Author(s):  
LM Engelhardt ◽  
JM Patrick ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Structure Determination ◽  
Title Compound ◽  
Lone Pair ◽  
Lewis Base ◽  
Lead Atom ◽  
X Ray

The isolation and single-crystal X-ray structure determination of the title compound, [(phen)2Pb(NCS)(O2NO)] is described; crystals are triclinic, P1, a 15.554(7), b 9-670(4), c 8.429(3) α 72.53(3), β 81.90(3), γ 72.88(3)� Z = 2, yielding R 0.052 for 3405 independent 'observed' reflections. The lead atom is seven-coordinate [Pb-N 2.49(1)-2.60(1) (phen), 2.89(1) (NCS); Pb-O 2.75(1), 2.89(1) �] with a large vacancy in the coordination sphere, possibly indicative of a stereochemically active lone pair.

Structural characterization of copper complexes with chiral 1,2,4-triazine-oxazoline ligands

2016 ◽  
Vol 22 (5) ◽  
Author(s):  
Ewa Wolińska ◽  
Zbigniew Karczmarzyk ◽  
Waldemar Wysocki
Keyword(s):  
Crystal Structure ◽  
Structural Characterization ◽  
Structure Determination ◽  
Copper Complexes ◽  
Crystal Structure Determination ◽  
Oxazoline Ligands

AbstractThe crystal structure determination of oxazoline-1,2,4-triazine ligand

Structural Systematics of Rare Earth Complexes. XII Solvated 1 : 1 Adducts of Some Lanthanoid(III) Carboxylates with 1,10-Phenanthroline and 2,2′:6′,2″-Terpyridine

1999 ◽  
Vol 52 (6) ◽  
pp. 481 ◽  
Author(s):  
Cameron J. Kepert ◽  
Lioubov I. Semenova ◽  
Lu Wei-Min ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Rare Earth ◽  
Single Crystal ◽  
Structural Characterization ◽  
Structure Determination ◽  
Room Temperature ◽  
Water Molecules ◽  
X Ray ◽  
Structural Characterizations

A room-temperature single-crystal X-ray structure determination of the 1 : 1 adduct of 1,10-phenanthroline (`phen") with lutetium(III) acetate (as its dihydrate) is recorded. Crystals are triclinic, P 1, a 12·430(8), b 10·681(4), c 8·134(8) Å, α 74·76(6), β 84·81(7), γ 74·29(4)°, Z = 2 f.u.; conventional R on |F| was 0·031 for No 3939 independent ‘observed’ (I > 3σ(I)) diffractometer reflections. The complex [(N,N′-phen)(O,O′-ac)Lu(O-ac-O′)4Lu(O,O′-ac)(N,N′-phen)].2H2O is binuclear, the lutetium being eight-coordinated by bidentate phen and ac (acetate) ligands and four oxygen atoms from the bridging acetate ligands. Also recorded is the structural characterization of 1 : 1 Lu(ac)2Cl/tpy (tpy = 2,2′:6′,2″-terpyridine) as its pentahydrate; this complex is triclinic, P 1, a 12·410(3), b 11·559(4), c 9·976(4) Å, α 85·19(3), β 70·30(3), γ 65·70(2)°, Z = 2, R 0·049 for No 4717. The complex is shown to be [(tpy)(H2O)2Lu(O2CCH3)2]Cl.3H2O, with the lutetium nine-coordinated by tridentate tpy, a pair of bidentate acetates and two unidentate water molecules, with the chloride uncoordinated. Structural characterizations of a number of 1 : 1 adducts of variously solvated lanthanoid(III) trichloroacetates, Ln(tca)3, with tpy are also recorded. Yb(tca)3/tpy/MeOH (1 : 1 : 1) is triclinic, P 1, a 14·016(4), b 12·951(5), c 9·604(3) Å, α 73·89(3), β 76·56(3), γ 69·20(3)°, Z = 2 f.u., R 0·057 for No 4465. The complex is mononuclear, the eight-coordinate N3YbO5 array containing tridentate tpy, unidentate methanol, and two unidentate and one bidentate chelating anions. 1 : 1 : 1 Ln(tca)3/tpy/OH2 adducts for Ln = La(-)Nd are triclinic, P 1, a ≈ 13·4, b ≈ 12·47, c ≈ 11·5 Å, α ≈ 114·5, β ≈ 89·9, γ ≈ 115·6°, Z = 1 binuclear array, R 0·061, 0·071 for No 3240, 2394. The two Ln atoms are O,O′-bridged by a pair of anions, the N3LnO6 nine-coordinate lanthanoid environment being completed by a tridentate tpy, one water, one unidentate and one bidentate anion. A 1 : 1 : 1 Lu(tca)3/tpy/OH2 array, by contrast, is triclinic, P 1, a 16·569(8), b 14·815(5), c 14·375(6) Å, α 62·05(3), β 81·35(4), γ 77·97(3)°, Z = 4 ‘mononuclear’ f.u., R 0·067 for No 6710. The array, remarkably, contains species of both of the above types in a 1 : 2 binuclear-to-mononuclear ratio, but with water replacing methanol in the mononuclear array.

scholarly journals Formation and structural characterization of a potassium amidinoguanidinate

2018 ◽  
Vol 74 (12) ◽  
pp. 1795-1799
Author(s):  
Volker Lorenz ◽  
Phil Liebing ◽  
Liane Hilfert ◽  
Sabine Busse ◽  
Frank T. Edelmann
Keyword(s):  
Structural Characterization ◽  
Structure Determination ◽  
Title Compound ◽  
Coordination Mode ◽  
Chain Structure ◽  
Polymeric Chain ◽  
X Ray ◽  
Potassium Hydride

The first potassium amidinoguanidinate complex, catena-poly[[bis(μ-1-amidinato-N,N′,N′′,N′′′-tetraisopropylguanidinato-κ5 N 1:N 1,N 2:N 2,N 4)dipotassium]-μ-1,2-dimethoxyethane-κ2 O:O′], [K2(C14H32N4)2(C4H10O2)] n or [{ i PrN= CHN( i Pr)N(N i Pr)2K}2(μ-DME)] n where DME is 1,2-dimethoxyethane, has been synthesized and structurally characterized. The title compound was isolated in 76% yield from a reaction of N,N′-diisopropylcarbodiimide with potassium hydride in DME. The single-crystal X-ray structure determination of the title compound revealed a polymeric chain structure comprising cage-like dimeric units, with the amidinoguanidinate ligand displaying a mixed σ-/π-coordination mode.

Synthesis and X-Ray Structural Characterization of the 1:1 Adduct of Bismuth(III) With the 'saltren' Anion ['saltren' ≡ N(CH2CH2N=CHC6H4OH)3]: A Novel Seven-Coordinate Bismuth(III) Complex

1994 ◽  
Vol 47 (9) ◽  
pp. 1799 ◽  
Author(s):  
PK Bharadwaj ◽  
AM Lee ◽  
S Mandal ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Structure Determination ◽  
Title Compound ◽  
X Ray

The synthesis and single-crystal X-ray structure determination of the title compound are recorded; crystals are monoclinic, P 21/c, a 10.309(8), b 18.817(7), c 15.542(6) Ǻ, β 121.80(5)°, Z 4; R was 0.038 for 2894 independent, 'observed' [I > 3σ(I)] reflections. The molecule has quasi-3 symmetry, with seven-coordinate bismuth [Bi-N(apical), 2.82(1); Bi-N, 2.512(8)-2.563(9); Bi-O, 2.197(8)-2.300(8)Ǻ].

Approaching the structure of REBaB9O16 (RE = rare earth) by characterization of a new analogue Ba6Bi9B79O138

2015 ◽  
Vol 3 (17) ◽  
pp. 4431-4437 ◽  
Author(s):  
Rihong Cong ◽  
Zhengyang Zhou ◽  
Qiaoqi Li ◽  
Junliang Sun ◽  
Jianhua Lin ◽  
...  
Keyword(s):  
Rare Earth ◽  
Structure Determination

The structure determination of Ba6Bi9B79O138 uncovers the mystery of the crystallography of the well-known phosphors REBaB9O16 (RE = rare earth).

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