Rate of tert-butyl rotation in 2-tert-butyl 1,3-diheteroatomic rings. Roles of bond angle and bond length in a trend reversal

1972 ◽  
Vol 94 (13) ◽  
pp. 4743-4744 ◽  
Author(s):  
Philip E. Stevenson ◽  
Warren G. Anderson ◽  
C. Hackett Bushweller ◽  
Geetha U. Rao
Keyword(s):  
Bond Length ◽  
Bond Angle ◽  
Tert Butyl ◽  
Trend Reversal

Quantitative Structure-Property Relationship (QSPR) Study on the Complex Compounds Formed From Gadolinium(III) with Dibutyl Dithiophosphate Derivatives Ligands Based on Molecular Descriptors

2021 ◽  
Vol 874 ◽  
pp. 171-181
Author(s):  
Nurdeni ◽  
Atje Setiawan Abdullah ◽  
Budi Nurani Ruchjana ◽  
Anni Anggraeni ◽  
Annisa Nur Falah ◽  
...  
Keyword(s):  
Regression Analysis ◽  
Linear Regression ◽  
Bond Length ◽  
Bond Angle ◽  
Linear Regression Analysis ◽  
Multiple Linear Regression Analysis ◽  
Complex Compounds ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationship

A study of the quantitative relationship of structure and property (Quantitative Structure Property Relationship (QSPR) has been carried out on complex compounds formed between gadolinium (Gd) and dibutyldithiophosphate (DBDTP) derivative ligands. This study is a part of our laboratory research program on the development of extractant ligands, including DBDTP in extraction for the separation and purification of rare-earth elements (REEs), specifically Gd. Gadolinium has also been a part of the research program about its use in the synthesis of magnetic resonance imaging (MRI) contrast agents, for the diagnosis of various diseases. This chemical calculation research aims to analyze the effect of descriptors in the form of parameters of the physical-chemical properties of bond lengths, bond angles, and bond energies on the stability of Gd complex compounds with DBDTP derivative ligands. To get descriptors PM7 semi-empirical method was used, while for data analysis, Multiple Linear Regression Analysis was used, assuming the model error is normally distributed with zero mean and constant variance. Furthermore, data processing was done using SPSS software. This research was conducted by involving 28 DBDTP derivative ligands and using multiple linear regression analysis. The regression equation is Y ̂ = - 0.966 + 0.586 V1 - 0.014 V2 + 0.000 V3. From the resulted research data it was found that there are three findings, namely: (1) bond length and bond angle have a significant simultaneous effect on stability of Gd complex compounds with DBDTP derivative ligands; (2) bond length and bond angle have a partially significant effect on stability of Gd complex compounds with DBDTP derivative ligands; (3) bond length proved to have a significant dominant effect on stability of Gd complex compounds with DBDTP derivative ligands.

Nitrido-und Oxochlorokomplexe des Vanadiums(V); die Kristallstruktur von AsPh4 [V0C14] Nitrido and Oxochloro Complexes of Vanadium(V); the Crystal Structure of AsPh4[VOCl4]

1980 ◽  
Vol 35 (5) ◽  
pp. 522-525 ◽  
Author(s):  
Gisela Beindorf ◽  
Joachim Strähle ◽  
Wolfgang Liebelt ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Bond Length ◽  
Bond Angle ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Linear Arrangement ◽  
Space Group ◽  
X Ray ◽  
Complex Anions

The complexes AsPh4[Cl4V = N-Cl] and AsPh4[VOCl4] are prepared by the reaction of AsPh4Cl with Cl3VNCl and VOCl3, respectively. The IR spectra indicate C4v symmetry for the complex anions with multiple VN and VO bonds and a linear arrangement for the VNCl-group. AsPh4[VOCl4] crystallizes in the tetragonal space group P4/n with two formula units in the unit cell. The crystal structure was solved by X-ray diffraction methods (R = 0,062, 1096 observed, independent reflexions). The structure consists of AsPh4+ cations and [VOCl4]- anions with symmetry C4v. The extremely short VO bond length corresponds with a VO triple; its steric requirements cause the relatively large bond angle OVCl of 103.4°.

Structure and Morphology Properties of Nanosized La0.75K0.05Ba0.05Sr0.15MnO3 Manganite

2020 ◽  
Vol 860 ◽  
pp. 106-111
Author(s):  
Dhawud Sabilur Razaq ◽  
Budhy Kurniawan ◽  
Ikhwan Nur Rahman ◽  
Dicky Rezky Munazat
Keyword(s):  
Bond Length ◽  
Crystallite Size ◽  
Sintering Temperature ◽  
Bond Angle ◽  
Sol Gel ◽  
Rhombohedral Structure ◽  
Phase Purity ◽  
X Ray ◽  
Structure And Morphology ◽  
Scanning Electron

Nanosized La0.75K0.05Ba0.05Sr0.15MnO3 manganite have been synthesized using sol-gel method. Afterwards, the samples were sintered at eight different temperature ranging from 650 to 1000 °C. Phase purity, crystal structure and the morphology of the sample have been examined using X-Ray Diffractometer (XRD) and Scanning Electron Microscope. It has been found that different higher sintering temperature greatly affect the phase purity and crystallite size of the sample. Regardless of the sintering temperature, all the samples crystallized in rhombohedral structure with R-3c space group. The crystallite size of the samples is found to increase from 41.59 nm up to 73.42 nm as the sintering temperature increases. Further analysis from XRD result shows that sintering temperature also affect the average Mn-O bond length and Mn-O-Mn bond angle of the sample. The average Mn-O bond length is found to increase while the average Mn-O-Mn bond angle tends to decrease as sintering temperature increases. SEM measurement shows that various grain size ranging from ~100 nm up to ~ 350 nm exists in all the sample regardless the sintering temperature.

Electronic spectrum of D2O+

1987 ◽  
Vol 65 (7) ◽  
pp. 739-752 ◽  
Author(s):  
H. Lew ◽  
R. Groleau
Keyword(s):  
Bond Length ◽  
Ground State ◽  
Simple Formula ◽  
Bond Angle ◽  
Spin Rotation ◽  
Type B ◽  
Infrared Band ◽  
Asymmetric Rotor ◽  
Linear Molecules ◽  
Van Vleck

An analysis of 15 bands of the [Formula: see text] system of D2O+ is given. All assigned lines are tabulated. The rotational structures of the [Formula: see text], 1, and 3 levels of the ground state are fitted to the Watson asymmetric rotor Hamiltonian with added spin-rotation terms. For the upper state, the rotational structures of various substates are expressed: for [Formula: see text], in terms of a simple formula for linear molecules; and for [Formula: see text], 2, and 3, in terms of a modified Hill – Van Vleck formula given by Jungen, Hallin, and Merer. From the rotational constants of the ground state, term values are calculated and a small portion of a Type-B infrared band is derived. Some predicted microwave lines are also given. The bond length and bond angle of the molecule in the ground state (ν = 0) are r0 = 0.9987 ± 0.0002 Å and θ0 = 110.17 ± 0.02 deg.

Neue Chalkogenometallate mit binuklearen Anionen, I: Darstellung und Kristallstruktur von Rb6Sn2S7 / New Chalcogenometallates with Binuclear Anions, I: Preparation and Crystal Structure of Rb6Sn2S7

1999 ◽  
Vol 54 (12) ◽  
pp. 1505-1509 ◽  
Author(s):  
Kurt O. Klepp ◽  
Ferdinand Fabian
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Sulfur Atom ◽  
Bond Angle ◽  
The Mean

Colorless crystals of the new thiostannate Rb6Sn2S7 were obtained by reacting a stoichiometric melt of Rb2S, Sn and S at 700°C. The compound is orthorhombic, oP60, s.g. P212121 (No. 19) with a = 9.982(4), b = 13.45(1), c = 15.20(1) Å; Z = 4. The crystal structure was determined from diffractometer data and refined to a conventional R of 0.043 (1380 Fo's, 137 variables). The crystal structure contains dimeric anions, [Sn2S7]2 -, which are built up by slightly distorted SnS4 tetrahedra sharing a common sulfur atom. The mean Sn-S bond length calculates as 2.384 Å, the bond angle on the bridging S is 110.4°. The structure contains six independent Rb-cations which are coordinated to 5-6 sulfur atoms in irregular configurations.

scholarly journals 1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene at 90 K

2012 ◽  
Vol 68 (8) ◽  
pp. o2538-o2538
Author(s):  
Brandon W. Jenkins ◽  
Frank R. Fronczek ◽  
Steven F. Watkins
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Title Compound ◽  
Room Temperature ◽  
Bond Angle ◽  
Average Bond Length ◽  
Volume Contraction ◽  
Compound C ◽  
Independent Unit ◽  
Average Bond

The previously reported room-temperature crystal structure [Jaud Baldy, Negrel, Poite & Chanon (1993).Z. Kristallogr.204, 289–291] of the title compound, C20H8Cl12, is monoclinic withZ′ = 1, whereas the 90 K structure reported herein is triclinic withZ′ = 2 and shows a 2% volume contraction. The crystallographically independent unit chosen consists of both enantiomers (Λ and Δ) of this propeller-like molecule. Both enantiomers display quasi-twofold symmetry, with average bond-length/bond-angle deviations of 0.0018 (4) Å and 0.41 (2)° for Λ, and 0.0026 (4) Å and 0.50 (2)° for Δ.

scholarly journals (3-Methylbenzonitrile-1κN)-cis-tetrakis(μ-N-phenylacetamidato)-1:2κ4N:O;1:2κ4O:N-dirhodium(II)(Rh—Rh)

2014 ◽  
Vol 70 (8) ◽  
pp. m304-m304 ◽  
Author(s):  
Cassandra T. Eagle ◽  
Fredricka Quarshie ◽  
Kevin M. Cook
Keyword(s):  
Bond Length ◽  
Coordination Sphere ◽  
Title Compound ◽  
Mirror Symmetry ◽  
Bond Angle ◽  
Complex Molecule ◽  
Octahedral Coordination ◽  
Torsion Angles ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(NCC7H7)], has crystallographically-imposed mirror symmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cismanner with two N atoms and two O atoms coordinating to the unique RhIIatomcisto one another. The Neq—Rh—Rh—Oeqtorsion angles on the acetamide bridge are 0.75 (7) and 1.99 (9)°. The axial nitrile ligand completes the distorted octahedral coordination sphere of one RhIIatom and shows a nonlinear coordination, with an Rh—N—C bond angle of 162.8 (5)°; the N—C bond length is 1.154 (7) Å.

Inverse “bond length/bond angle” relationship Part 4. Ab initio study of A3H8 (A=C, Si, Ge)

1992 ◽  
Vol 268 (4) ◽  
pp. 395-399 ◽  
Author(s):  
V.S. Mastryukov ◽  
S. Samdal
Keyword(s):  
Ab Initio ◽  
Bond Length ◽  
Bond Angle ◽  
Ab Initio Study

Chemical trends of Mn4+ emission in solids

2014 ◽  
Vol 2 (14) ◽  
pp. 2475-2481 ◽  
Author(s):  
M. H. Du
Keyword(s):  
Bond Length ◽  
Bond Angle ◽  
Bond Lengths ◽  
Experimental Values ◽  
Chemical Trends

Calculated Mn4+ emission energies for various oxides as functions of Mn–O bond length. The experimental values are shown (in red) wherever available. There are three groups of materials: the ones with small O–Mn–O bond angle distortion (black squares), the ones with large O–Mn–O bond angle distortion (blue circles), and phosphates (green triangles). Weak Mn4+-ligand hybridization as a result of long Mn–O bond lengths and/or large O–Mn–O bond angle distortion generally leads to higher emission energies.

Powder X-ray diffraction and Rietveld analysis of La1−xBaxCoO3 (0

2006 ◽  
Vol 21 (4) ◽  
pp. 304-306 ◽  
Author(s):  
Wanju Luo ◽  
Fangwei Wang
Keyword(s):  
Phase Transformation ◽  
Bond Length ◽  
Structural Properties ◽  
Powder Diffraction ◽  
Bond Angle ◽  
Structural Phase ◽  
Rietveld Analysis ◽  
X Ray Diffraction ◽  
Structural Phase Transformation ◽  
X Ray

Detailed structural properties of La1−xBaxCoO3 (LBCO) have been investigated by means of X-ray powder diffraction and Rietveld analysis. A structural phase transformation from R3c to Pm3m at x=0.30–0.35 has been detected based on a comparison between the refinements of R3c and Pm3m. The Co–O bond length of the CoO6 octahedron expanded rapidly with increasing Ba content when x<0.1, and then it leveled off and kept constant at 0.1⩽x⩾0.35, where the Co–O–Co bond angle reaches 180°. The Co–O bond length expansion resumed with increasing Ba content beyond x=0.35.

Sign in / Sign up

Export Citation Format

Share Document