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Relevant bibliographies by topics / Bond rotation

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Journal articles

Academic literature on the topic 'Bond rotation'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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Journal articles on the topic "Bond rotation"

1

Schaefer, Ted, Christian Beaulieu, and Rudy Sebastian. "2-Phenyladamantane as a model for axial phenylcyclohexane. 1H NMR and molecular orbital studies of motion about the Csp2—Csp3 bond." Canadian Journal of Chemistry 69, no. 3 (1991): 503–8. http://dx.doi.org/10.1139/v91-075.

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The 1H NMR spectra of the aromatic groups of 2-phenylcyclohexane and 2-phenyladamantane, in CS2/C6D12 solution at 300 K, are analyzed to yield the long-range coupling constants between the α and ring protons. The coupling over six bonds is related to the internal rotational potential about the Csp2—Csp3 bond in these molecules. It is confirmed that the equatorial isomer of phenylcyclohexane has the parallel conformer, that in which the aromatic plane lies in the symmetry plane bisecting the cyclohexane moiety, as the most stable. The apparent twofold barrier to rotation about the exocyclic carbon–carbon bond follows as 7.1 kJ/mol from the six-bond coupling constant. For 2-phenyladamantane, the six-bond coupling constant strongly implies that the perpendicular conformer, perhaps slightly skewed, is that of lowest energy and that the apparent twofold barrier to rotation about the Csp2—Csp3 bond is about 7.5 kJ/mol. Insofar as 2-phenyladamantane mimics axial phenylcyclohexane, these results confirm recent conclusions about the conformation of the latter and provide evidence for its internal mobility. Geometry-optimized AMI and STO-3G MO computations are reported for the internal motion in both isomers of phenylcyclohexane. The former agree best with experiment for the equatorial isomer, but both imply a significant fourfold, of opposite sign to the twofold, component of the internal rotational potential. For the axial isomer, the two sets of computations find a skewed perpendicular conformer as most stable, in rough agreement with force-field results. However, the barrier to rotation about the Csp2—Csp3 bond is computed as small and AMI has the parallel conformer as more stable than the perpendicular. Key words: 2-phenyladamantane, 1H NMR and internal rotation; phenylcyclohexane, 1H NMR and internal rotation; MO computations, 2-phenyladamantane and phenylcyclohexane.

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2

Jalili, Seifollah, Farzad Molani, and Jeremy Schofield. "First principles study on energetic, structural, and electronic properties of defective g-C3N4-zz3 nanotubes." Journal of Theoretical and Computational Chemistry 13, no. 04 (2014): 1450021. http://dx.doi.org/10.1142/s0219633614500217.

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The energetic, electronic and structural properties of defective g- C 3 N 4-zz3 nanotubes are considered based on spin-polarized density-functional theory calculations. Nine basic system types with vacancy defects are characterized by their stabilization energies and band gaps. It is found that the nitrogen atom denoted as N 3 is the most favorable atom for a vacancy defect. In all cases, local bond reconstruction occurs in the presence of vacancy defects. The role of C / N bond rotations on the above properties has been also investigated. The results show that N 1– C 3 bond rotation is the most favorable rotational defect. In addition, the electronic properties of the semiconducting g- C 3 N 4-zz3 nanotube with defects have been studied using band structure and density of states plots.

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3

Pérez-Torrente, Jesús J., Marta Angoy, Daniel Gómez-Bautista та ін. "Synthesis and dynamic behaviour of zwitterionic [M(η6-C6H5-BPh3)(coe)2] (M = Rh, Ir) cyclooctene complexes". Dalton Trans. 43, № 39 (2014): 14778–86. http://dx.doi.org/10.1039/c4dt02105c.

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4

Hong, Jung-Ho, Adil S. Aslam, Min-Sung Ko, Jonghoon Choi, Yunho Lee, and Dong-Gyu Cho. "Bond Rotation in an Aromatic Carbaporphyrin: Allyliporphyrin." Chemistry - A European Journal 24, no. 40 (2018): 10054–58. http://dx.doi.org/10.1002/chem.201802176.

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5

Snyder, James P., Neysa Nevins, Sylvie L. Tardif, and David N. Harpp. "Inherently Hindered Rotation about a Disulfide Bond." Journal of the American Chemical Society 119, no. 51 (1997): 12685–86. http://dx.doi.org/10.1021/ja9728536.

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6

Zhu, Qi-zhi, and Tao Ni. "Peridynamic formulations enriched with bond rotation effects." International Journal of Engineering Science 121 (December 2017): 118–29. http://dx.doi.org/10.1016/j.ijengsci.2017.09.004.

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7

LI, GUOPING, WEIREN XU, CHAOJUN ZHANG, JIANWU WANG, and CHENGBU LIU. "THEORETICAL STUDY ON THE INTERNAL ROTATION OF NITROTYL OF BENZALDOXIMES." Journal of Theoretical and Computational Chemistry 05, no. 01 (2006): 111–20. http://dx.doi.org/10.1142/s0219633606002088.

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The internal rotations of nitrotyl around the bond C–C in Z- and E-benzaldoximes and their various substituted species have been investigated theoretically by the method of density functional theory (DFT) at the B3LYP/6-31G* level. The corresponding rotation transition states have been optimized. The potential barriers and the rates of the internal rotations of various species have been calculated. The rotation barrier of Z-benzaldoxime is lower than that of E-isomer. The para-substitution has only a small influence on the rotation barriers. The conjugations are consolidated in the acidic and basic species of both Z- and E-isomers. The experimental NMR spectrums of Z- and E-benzaldoxime are explained based on the calculation results.

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8

Ullah, Rooh, Muhammad Fahim, and Muhammad Nouman. "Joint Shear Deformation and Beam Rotation in RC Beam-Column Eccentric Connections." Civil Engineering Journal 7, no. 2 (2021): 236–52. http://dx.doi.org/10.28991/cej-2021-03091650.

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This paper discusses joint shear deformation and beam rotation for RC beam-column eccentric connections. Two eccentric connections were designed according to ACI 318-14 and ACI-352 and their half scaled models were constructed sequentially to introduce a cold joint at the beam column interface. Specimen having eccentricity equal to bc/8 (12.5% of column width) and bc/4 (25% of column width) were named as specimen 1 and specimen 2 respectively. The specimens were tested under quasi static full cyclic loading. The results are presented in the form of beam rotation versus drift and beam rotation versus lateral load plots. In addition, joint shear deformation versus drift is also plotted for both specimens. Careful observation of the damage pattern revealed that bond slip occurred at 2.5% drift in both specimens with no yielding of beam longitudinal bars in the joint core due to the presence of construction joint. An increase in out of plane rotation was observed with increase in eccentricity. However, in plane rotation was more in specimen 1 as compared to specimen 2, primarily due to negligible out of plane rotations. Furthermore, joint shear deformation increased with increase in eccentricity. However, it was negligible due to slab contribution as well as bond slippage with minimum load transfer to the joint core. It is concluded that bond slippage is the principal failure pattern whereas out of plan rotation increases with eccentricity without significant contribution to the final failure pattern. Doi: 10.28991/cej-2021-03091650 Full Text: PDF

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9

Colebrook, Lawrence D. "A molecular mechanics study of conformational isomerism in 1- and 3-aryl hydantoins and 3-aryl-2-thiohydantoins." Canadian Journal of Chemistry 69, no. 12 (1991): 1957–63. http://dx.doi.org/10.1139/v91-281.

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Energy profiles for internal rotation about the C—N pivot bond in a series of 1- and 3-aryl hydantoins and 3-aryl-2-thiohydantoins have been computed using the MMX molecular mechanics force field. Rotational ground and transition states have been identified and their energies calculated. Conformational preferences of diastereomeric rotamers have been investigated. Computed rotational energy barriers generally are within ± 2 kcal/mol of the experimentally determined values. Key words: conformational isomerism, hindered rotation, hydantoins, thiohydantoins, molecular mechanics.

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10

Look, Kai, and Robert K. Norris. "Formation by SRN1 Reactions and 1H N.M.R. Properties of Sterically Encumbered 2,4,6-Trialkylphenyl p-Nitrobenzyl Sulfides." Australian Journal of Chemistry 52, no. 11 (1999): 1077. http://dx.doi.org/10.1071/ch99080.

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Sterically hindered p-nitrobenzylic chlorides (1) and (2) react with the sodium salts of 2,4,6-trialkylbenzenethiols (3a)–(5a) by the SRN1 reaction to give good yields of the corresponding p-nitrobenzylic aryl sulfides (6)–(10). For example, the reaction of sodium 2,4,6-triisopropylbenzenethiolate (4b) with α-t-butyl-a-methyl-p-nitrobenzyl chloride (2) gives the sulfide (10) in over 80% yield after 2 h at room temperature in Me2SO. Only in reactions involving 2,4,6-tri-t-butylbenzenethiol (5a) are low yields or failed reactions encountered. Qualitative examination of the dynamic nuclear magnetic resonance spectra of the sulfides prepared in these reactions shows that up to three restricted rotational phenomena can be identified. These are rotation about the benzylic-carbon to p-nitrophenyl ring bond, rotation about the sulfur to aromatic ring bond, and rotation about the bond joining the t-butyl group to the benzylic carbon. The last phenomenon produces, in the sulfide (9), the relatively rare and unusual situation wherein the t-butyl group appears as three distinct methyl resonances at low temperatures.

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