Studies of the substituent effect in aromatic systems by 35 Cl‐NQR. Chloroacetanilides ClxC6H5−x NHCOCH3−y Cly

Pies, W.; Rager, H.; Weiß, Alarich

doi:10.1002/mrc.1270030202

Cited by 45 publications

(37 citation statements)

References 54 publications

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“…The higher thermal motion of these chlorine atoms is caused by the reorientation of the CC1 3 group at room temperature. The behaviour of the chlorine atom Cl <8 -differs from that of Cl (8,2) and q<8,3) y^g temperature factor of Cl (8,1) is comparable to the values of the aromatic chlorine atoms. This result is in agreement with the different slopes of the temperature variation in the NQR experiments.…”

Section: 3(16)mentioning

confidence: 75%

“…The chloroacetyl compound shows cell parameters similar to those of the high temperature phase (I) of the acetyl compound. Both compounds crystallize in the space group P2 1 Table 9 and 10. All bond lengths are equivalent within the sum of the e.s.d.…”

Section: X-ray Structuresmentioning

confidence: 99%

“…A comparable value of the angle was found for the DCPH2CL (0 (7) -C (7) -C (8) -Cl (8 --6.4°). The orientation of the CC1 3 group -relative to the carbonyl group -might be the reason of the different behaviour of the Cl (8,1) NQR frequency.…”

Section: 3(16)mentioning

confidence: 99%

“…The distortion of the angle C (6) -C (1) -C <2) can be explained by the repulsive interaction between the chlorine atoms Cl <2) , Cl <6) and the nitrogen atom N (1) . The geometries of the amide groups of DCPH2CL and DCPCL3 are comparable.…”

Section: 3(16)mentioning

confidence: 99%

“…The first 35 C1 nuclear quadrupole resonance (NQR) studies on chloroacetanilides were done by Pies et al [1]. The authors investigated the shift of the NQR frequencies of the aromatic chlorine atoms as function of the substitution of the phenyl ring with chloroacetamide groups.…”

Section: Introductionmentioning

confidence: 99%

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³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

Groke

Dou

Weiss

1992

Zeitschrift Für Naturforschung A

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The temperature dependence of 35 C1 NQR frequencies and the phase transition behaviour of chloroacetanilides (N-[2,6-dichlorophenyl]-2-chloroacetamide, -2,2-dichloroacetamide, -2,2,2-trichloroacetamide) were investigated. The crystal structure determination of N-[2,6-dichlorophenyl]-2-chloroacetamide leads to the following: a = 1893. A bleaching out of several 35 C1 NQR lines at a temperature far below the melting point of the substances was observed. The different types of chlorine atoms (aromatic, chloromethyl) can be distinguished by their temperature coefficients of the 35 C1 NQR frequencies. All the resonances found show normal "Bayer" temperature behaviour.N-[2,6-dichlorophenyl]-2,2-diehloroacetamide shows several solid phases. One stable low temperature phase and an instable high temperature phase (at room temperature) were observed. The different phases were detected by means of 35 C1 NQR spectroscopy and thermal analysis.

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Section: 3(16)mentioning

confidence: 75%

Section: X-ray Structuresmentioning

confidence: 99%

Section: 3(16)mentioning

confidence: 99%

Section: 3(16)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

Groke

Dou

Weiss

1992

Zeitschrift Für Naturforschung A

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Crystal Structure and Phase Transformation of Trichloroethylidene Trichlorolactic Ester (Chloralide), Cl₃CCHOCOCHOCCl₃. An X‐Ray and NQR Study

Hashimoto

Paulus

Weiß

1980

Ber Bunsenges Phys Chem

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Trichloroethylidene trichlorolactic ester (Chloralide), CI,C~HOCOCH?CCI,, crystallizes at room temperature (T = 298 K) monoclinic, space group C: , -P2,/c, with 4 molecules in the unit cell. The lattice constants are a = (619.94 * 0.20) pm, b = (1716.3 * 0.6) pm, c = (1037.0 f 0.3) pm, p = 95.083" k 0.010". The crystal structure was determined with a reliability factor R = 0.044 (1638 symmetry independent reflexes with I > a ( [ ) ) . At 343 5 T/K 5 344 a phase transformation occurs, which shows super heating phenomena. -In the "C1-NQR the 6 line low temperature spectrum 38.178 5 v/MHz 5 40.178 at T = 77 K is in accordance with the crystal structure. By intensity considerations an assignment of the spectrum of the two different CCI, groups in the molecule was possible. The high temperature phase of Chloralide shows the fade out phenomenon in the NQR-spectrum due to hindered rotations of one of the two CCl, groups. The kinetics of the transformation phase I1 -+ phase I is of first order. Ber. Bunsenges. Phys. Chem. 84, 883 -890 (1980) -0 Verlag Chemie, D-6940 Weinheim, 1980. 0005 -9021/80/0909 -0883 $ 02.5010 884 M. Hashimoto, H. Paulus, and A. Weiss: Crystal Structure and Phase Transformation of Trichloroethylidene etc. Trichlorathyliden-trichlormilchsiiureester (Chloralid), CI,C~HOCOCH?CCI,, kristallisiert bei T = 298 K monoklin, mit der Raumgruppe C: , -P2,/c, und 4 Molekiilen in der Elementarzelle. Die Gitterkonstanten sind: a = (619,94 & 0,20) pm, b = (1716,3 f 0.6) pm, c = (1037,O f 0,3) pm, / 3 = 95,083" 1 0,010'. Die Kristallstruktur wurde mit einem Zuverlassigkeitsfaktor R = 0,044 bestimmt (1638 symmetrieunabhangige Reflexe mit Z > ~( 1 ) ) . Bei T = 343 . .. 344K findet eine Phasentransformation statt, die ifberhitzungserscheinungen zeigt. -Im Tieftemperatur-35C1-NQR-Spektrum wurden 6 Linien beobachtet, (38,178 5 v/MHz 5 40,178 bei T = 77K), deren Zahl in Ubereinstimmung mit der Kristallstruktur der Phase I1 ist. Durch IntensitPtsbeobachtungen ist eine Zuordnung der NQR-Linien zu den zwei kristallographisch verschiedenen CCI,-Gruppen des Molekiils mOglich. Die Hochtemperaturphase des Chloralids zeigt im NQR-Spektrum die "fade-out"-Erscheinung, die durch gehemmte Rotationen einer der CCI3-Gruppen hervorgerufen wird. Die Kinetik der Phasentransformation Phase I1 + Phase I ist von 1. Ordnung.

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Microcomputer controlled 4π‐zeeman split NQR spectroscopy of ³⁵Cl in single crystal p‐chloroanilinium trichloroacetate. Crystal structure and activation energy for the bleaching out process

Markworth

Weiden

Weiß

1987

Ber Bunsenges Phys Chem

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A computer controlled 4π‐Zeeman split pulse fourier transform NQR spectrometer has been constructed. The NQR spectra for more than 200 different magnitutes and orientations of the magnetic field in the sphere can be obtained and stored under software control. This allows an almost fully automatic determination of the zero splitting cones by refining grids of field orientations in the space. — The crystal structure of p‐chloroanilinium trichloroacetate (4‐ClC6H4NH⊕3) (Cl3CCOO⊖), has been determined (C52h ‐ P21/c, z = 4, a = 942.3 pm, b = 722.8 pm, c = 1748.6 pm, β = 100.54°). — The direction cosines of the principal axes and the asymmetry parameters η of the electric field gradient tensors have been obtained together with the nuclear quadrupole coupling constants e2Qφzzh−1 of the chlorine atoms of the CCl3 group (η(1) = 0.0255, e2Qφzzh−1 (35Cl(1)) = 76.790 MHz, η(2) = 0.0355, e2Qφzzh−1 (35Cl(2)) = 76.410 MHz, η(3) = 0.0132, e2Qφzzh−1 (35Cl(3)) = 75.910 MHz and of the chlorine atom bound to the ring (η(4) = 0.0996, e2Qφzzh−1 (35Cl(3)) = 69.244 MHz) at T = 295 K. — The frequencies v(35Cl), linewidths Δv(35Cl) and the spin lattice relaxation times T1(35Cl) have been investigated as function of temperature for v1…v4 and the activation energy for the bleaching out process has been calculated from the Δv = f(T) data (Ea = 65 kJmol−1) and T1 = f(T) data (Ea = 72 kJmol−1). The results are discussed in context with the crystal structure.

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Studies of the substituent effect in aromatic systems by ³⁵ Cl‐NQR. Chloroacetanilides Cl_xC₆H_5−x NHCOCH_3−y Cl_y

Cited by 45 publications

References 54 publications

³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

Crystal Structure and Phase Transformation of Trichloroethylidene Trichlorolactic Ester (Chloralide), Cl₃CCHOCOCHOCCl₃. An X‐Ray and NQR Study

Microcomputer controlled 4π‐zeeman split NQR spectroscopy of ³⁵Cl in single crystal p‐chloroanilinium trichloroacetate. Crystal structure and activation energy for the bleaching out process

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Studies of the substituent effect in aromatic systems by 35 Cl‐NQR. Chloroacetanilides ClxC6H5−x NHCOCH3−y Cly

Cited by 45 publications

References 54 publications

35Cl NQR and Structural Studies of Chloroacetanilides C6H3Cl2NHCOCH3-xClx, 1 ≤ x ≤ 3

35Cl NQR and Structural Studies of Chloroacetanilides C6H3Cl2NHCOCH3-xClx, 1 ≤ x ≤ 3

Crystal Structure and Phase Transformation of Trichloroethylidene Trichlorolactic Ester (Chloralide), Cl3CCHOCOCHOCCl3. An X‐Ray and NQR Study

Microcomputer controlled 4π‐zeeman split NQR spectroscopy of 35Cl in single crystal p‐chloroanilinium trichloroacetate. Crystal structure and activation energy for the bleaching out process

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Studies of the substituent effect in aromatic systems by ³⁵ Cl‐NQR. Chloroacetanilides Cl_xC₆H_5−x NHCOCH_3−y Cl_y

³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

³⁵Cl NQR and Structural Studies of Chloroacetanilides C₆H₃Cl₂NHCOCH_3-xCl_x, 1 ≤ x ≤ 3

Crystal Structure and Phase Transformation of Trichloroethylidene Trichlorolactic Ester (Chloralide), Cl₃CCHOCOCHOCCl₃. An X‐Ray and NQR Study

Microcomputer controlled 4π‐zeeman split NQR spectroscopy of ³⁵Cl in single crystal p‐chloroanilinium trichloroacetate. Crystal structure and activation energy for the bleaching out process