Calculation of Some Structural Parameters of Colloidal Asphalt Suspensions from NMR Spectra

1987 ◽  
Vol 153 (Part_1_2) ◽  
pp. 53-53 ◽  
Author(s):  
Zülküf Gülsün
Keyword(s):  
Nmr Spectra ◽  
Structural Parameters

scholarly journals DFT STUDIES OF STRUCTURAL PARAMETERS, VIBRATIONAL FREQUENCIES AND NMR SPECTRA OF 3-(1H-BENZO[D]IMIDAZOL-1-YL)-N'-(TOSYLOXY)PROPANIMIDAMIDE

2021 ◽  
pp. 15-25
Author(s):  
E.M. Yergaliyeva ◽  
◽  
L.A. Kayukova ◽  
A.V. Vologzhanina ◽  
G.P. Baitursynova ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Correlation Coefficients ◽  
Biological Properties ◽  
Vibrational Frequencies ◽  
Substitution Product ◽  
Bond Angles ◽  
Bond Lengths ◽  
B3lyp Level

Amidoxime derivatives have practically valuable biological properties. We have previously obtained new spiropyrazolinium compounds by arylsulfo-chlorination of β-aminopropioamidoximes, but in case of β-(benzimidazol-1-yl)pro-pioamidoxime we have obtained O-substitution product – 3-(1H-benzo[d]imidazol-1-yl)-N'-(tosyloxy)pro-panimidamide. The aim of the work is predicting of structural parameters (bond lengths, bond angles), vibrational frequencies and NMR spectra of 3-(1H-benzo-[d]imidazol-1-yl)-N'-(tosyloxy)propanimidamide. The calculations were performed using Gaussian 09 package. Structural parameters and vibrational frequencies was calculated using DFT (B3LYP/B3PW91/WB97XD)/6-31G(d,p). 1H and 13C NMR was predicted using DFT B3LYP/6-31G(d,p)-GIAO in DMSO. All calculated values are in good agreement with experimental data. The calculated bond lengths and bond angles were compared with results of X-ray structural analysis. The best correlation coefficient was 0.981 (calcu-lations with B3LYP level). For bond angles, the best result was obtained with B3LYP level (0.990). For vibrational frequencies correlation coefficients between the calculated and experimental values were 0.997 (B3LYP), 0.996 (B3PW91) and 0.995 (WB97XD). The most accurate method was used for predic-ting NMR spectrum. The correlation coefficients between the experimental and calculated 1H and 13C chemical shifts were 0.949 and 0.999 respectively.

Über das [C7H7Fe2(CO)5]--Anion (C7H7 = Cycloheptatrienyl) / About the [C7H7Fe2(CO)5]--Anion (C7H7 = Cycloheptatrienyl)

1983 ◽  
Vol 38 (11) ◽  
pp. 1446-1453 ◽  
Author(s):  
Matthias Moll ◽  
Helmut Behrens ◽  
Werner Popp ◽  
Günther Liehr ◽  
Wolf Peter Fehlhammer
Keyword(s):  
Solid State ◽  
Iron Atom ◽  
Nmr Spectra ◽  
Structural Parameters ◽  
Anionic Complex ◽  
Polar Solvents ◽  
Space Group ◽  
X Ray

AbstractThe extremely unstable anionic complex [C7H7Fe2(CO)6]- (C7H7 = cycloheptatrienyl) which decomposes in polar solvents under CO elimination to give [C7H7Fe2(CO)5]- can be prepared by deprotonation of C7H8Fe2(CO)6 (C7H8 = cycloheptatriene) with NaN(SiMe3)2 in C6H6.The NMR spectra of [C7H7Fe2(CO)5]- show the highly fluctional character of this anion in solution. The X-ray structural parameters of Ph4As[C7H7Fe2(CO)5] (space group P21/n) can be interpreted in terms of a rotation of the tub shaped C7H7 ring against the CO bridged Fe2(CO)5 fragment in the solid state. Consequently, each iron atom is alternatingly η3 -or η4-coordinated to the allyl anion and the diene part, respectively, of the anionic 8π system of the cycloheptatrienyl ring.

Phenylsilane dehydrocoupling and addition to styrene catalyzed by (R-indenyl)Ni(phosphine)(methyl) complexes

2009 ◽  
Vol 87 (1) ◽  
pp. 280-287 ◽  
Author(s):  
Yaofeng Chen ◽  
Davit Zargarian
Keyword(s):  
Solid State ◽  
Nmr Spectra ◽  
Variable Temperature ◽  
Structural Parameters ◽  
Catalytic Cycle ◽  
Synthesis And Characterization ◽  
H Nmr ◽  
Solid State Structures ◽  
Indenyl Complexes

This report describes the synthesis and characterization of the Ni–Me complexes (R-indenyl)Ni(PR′3)Me (R = 1-i-Pr, 1-SiMe3, and 1,3-(SiMe3)2; R′= Me, Ph) and outlines their catalytic reactivities in the dehydrogenative oligomerization of PhSiH3 and its addition to styrene in the absence of initiators/activators. Observation of higher hydrosilylation activities for PPh3-based compounds featuring bulky substituents on the indenyl ligand confirms earlier suggestions that phosphine dissociation is an important component of the catalytic cycle for this reaction. In contrast, oligomerization of PhSiH3 is more facile with PMe3-based precursors and independent of the steric bulk of the indenyl ligand, implying that this reaction does not involve phosphine dissociation. These conclusions are consistent with the variable-temperature 1H NMR spectra of {1,3,-(SiMe3)2-indenyl}Ni(PR′3)Me and various structural parameters observed in the solid-state structures of {1,3,-(SiMe3)2-indenyl}Ni(PPh3)Me, {1,3,-(SiMe3)2-indenyl}Ni(PMe3)Cl, and {1-SiMe3-indenyl}Ni(PMe3)Me.Key words: nickel-indenyl complexes, hydrosilylation, hydrosilane oligomerization.

scholarly journals A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates

2020 ◽  
Vol 3 (1) ◽  
pp. 102
Author(s):  
Amani Direm ◽  
Koray Sayın
Keyword(s):  
Nmr Spectra ◽  
Close Agreement ◽  
Molecular Electrostatic Potential ◽  
Structural Parameters ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three aminomethylbenzoic acid derivatives were theoretically studied at M062X/6-311++G(d,p) level in a vacuum, namely 2-ammonio-5-methylcarboxybenzene perchlorate (1), 4-(ammoniomethyl) carboxybenzene nitrate (2) and 4-(ammoniomethyl)carboxybenze perchlorate (3). The compounds’ structures were fully optimized and compared with the single-crystal X-ray diffraction results, showing a very close agreement with the experimental structural parameters. Their IR, 1H- and 13C-NMR spectra were calculated and examined in detail. Furthermore, the molecular electrostatic potential (MEP) maps of the studied compounds were investigated and the strength of the non-covalent interactions evaluated. In addition to these results, the NLO properties of the three compounds were predicted.

scholarly journals Solid-state motion of OTeF5− compounds: detection by 19F NMR and IR spectroscopy and correlation with the X-ray structure of an orthorhombic crystalline modification of [C14H19N2+][OTeF5−] (C14H19N2+ = protonated 1,8-bis(dimethylamino)naphthalene)

1989 ◽  
Vol 67 (11) ◽  
pp. 2023-2029 ◽  
Author(s):  
Patti J. Kellett ◽  
Oren P. Anderson ◽  
Steven H. Strauss ◽  
Kent D. Abney
Keyword(s):  
Solid State ◽  
Nmr Spectra ◽  
Room Temperature ◽  
Variable Temperature ◽  
Structural Parameters ◽  
Crystalline Modification ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Triclinic Modification

An orthorhombic crystalline modification of [(PS)H+][OTeF5−] was studied by single crystal X-ray diffraction ((PS)H+ = protonated 1,8-bis(dimethylamino)naphthalene): orthorhombic, space group Cmcm, a = 8.607(2), b = 14.048(3), c = 13.365(2) Å, Z = 4, T = −130 °C. The structural parameters for the anion and cation in this modification (Mod-B) are very similar to those for the previously reported triclinic modification of this salt (Mod-A). However, variable temperature IR spectra for Mod-B suggest that the OTeF5− anion is exhibiting a two-site O/Fax interchange above −70 °C. Solid-state 19F NMR spectra suggest that this interchange may be as rapid as 104–105 s−1 at room temperature. Keywords: crystal structure of protonated 1,8-bis(dimethylamino)naphthalene)pentafluorotellurate(VI), polymorphism, solid state 19FNMR.

Molecular Structure of Tri(2-thienyl)borane

1996 ◽  
Vol 51 (12) ◽  
pp. 1811-1814 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Wolfgang Milius ◽  
Elias Molla
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Nmr Spectra ◽  
Structural Parameters ◽  
Mas Nmr ◽  
Monoclinic Space Group ◽  
Nmr Spectrum ◽  
Π Interactions ◽  
Cp Mas Nmr ◽  
C Nmr

The molecular structure of tri(2-thienyl)borane (1) was determined [monoclinic, space group P21/ c; a = 12.216(2), b = 7.765(2), c = 12.605(2) Å, β = 93.13(2)°]; two of the three thienyl groups are disordered, as is also indicated by the solid-state 13C CP/MAS NMR spectrum of 1. The 13C NMR spectra of 1 were measured at variable tem perature in solution and the barrier to rotation about the B-C bonds was found to be <35 kJ/mol. Thus, CB(pp)π interactions must be regarded as rather weak, in spite of suggestive δ11 B. δ13C data and structural parameters.

NMR spectra and relaxation in incommensurate systems in the presence of a devil's staircase

1985 ◽  
Vol 46 (7) ◽  
pp. 1205-1209 ◽  
Author(s):  
R. Blinc ◽  
S. Žumer ◽  
D.C. Ailion ◽  
J. Nicponski
Keyword(s):  
Nmr Spectra ◽  
Devil's Staircase ◽  
Devil’S Staircase

Optimal design of a high homogeneous and small-size shim coil for atomic spin gyroscope based on 0-1 linear programming

2020 ◽  
Vol 64 (1-4) ◽  
pp. 165-172
Author(s):  
Dongge Deng ◽  
Mingzhi Zhu ◽  
Qiang Shu ◽  
Baoxu Wang ◽  
Fei Yang
Keyword(s):  
Linear Programming ◽  
Power Consumption ◽  
Low Power ◽  
Optimization Design ◽  
Structural Parameters ◽  
Axial Position ◽  
Low Power Consumption ◽  
Optimal Method ◽  
Atomic Spin ◽  
Shim Coil

It is necessary to develop a high homogeneous, low power consumption, high frequency and small-size shim coil for high precision and low-cost atomic spin gyroscope (ASG). To provide the shim coil, a multi-objective optimization design method is proposed. All structural parameters including the wire diameter are optimized. In addition to the homogeneity, the size of optimized coil, especially the axial position and winding number, is restricted to develop the small-size shim coil with low power consumption. The 0-1 linear programming is adopted in the optimal model to conveniently describe winding distributions. The branch and bound algorithm is used to solve this model. Theoretical optimization results show that the homogeneity of the optimized shim coil is several orders of magnitudes better than the same-size solenoid. A simulation experiment is also conducted. Experimental results show that optimization results are verified, and power consumption of the optimized coil is about half of the solenoid when providing the same uniform magnetic field. This indicates that the proposed optimal method is feasible to develop shim coil for ASG.

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