• Title/Summary/Keyword: Stability of tetrahedral structures

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Comparative Studies on the Reactions of Carbamyl and Thiocarbamyl Halides with NH3 in the Gas Phase and in Aqueous Solution: A Theoretical Study

  • Kim, Chang-Kon;Han, In-Suk;Sohn, Chang-Kook;Yu, Yu-Hee;Su, Zhishan;Kim, Chan-Kyung
    • Bulletin of the Korean Chemical Society
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    • v.33 no.6
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    • pp.1955-1961
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    • 2012
  • In this work, the reactions of carbamyl and thiocarbamyl halides with $NH_3$ were studied in the gas phase at the MP2(FC)/6-31+G(d) level of theory. Single point calculations were performed at the QCISD/6-311+G(3df,2p) to refine the energetics. The reaction mechanisms were also studied in aqueous solution. The structures were fully optimized at the CPCM-MP2(FC)/6-31+G(d) and refined by a single point CPCM-QCISD/6-311+G(3df,2p) calculations. The reaction mechanisms for the title compounds were compared with those for the acetyl and thioacetyl halides. The lower reactivity of carbamyl (and thiocarbamyl) groups was explained by comparing the C=O and C=S ${\pi}$-bond strengths as well as resonance contributions in the ground state.

Identification of Dominant Cause of Cut-Slope Collapse and Monitoring of Reinforced Slope Behavior (개착사면의 붕락요인 분석 및 보강거동 계측)

  • Cho, Tae-Chin;Lee, Sang-Bae;Lee, Guen-Ho;Hwang, Taik-Jean;Kang, Pil-Gue;Won, Byung-Nam
    • Tunnel and Underground Space
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    • v.21 no.1
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    • pp.20-32
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    • 2011
  • Failure aspects of cut-slope, which induce the sequential collapses during the excavation stage, have been analyzed. Slope rock structures are investigated by examining the orientations and positions of discontinuity planes calculated based on the BIPS image inside the boreholes. Drilled core log has been also used to identify the structural defects. Clay minerals of swelling potentials are detected through XRD analysis. Numerical analysis for slope stability has been performed by utilizing the joint shear strength acquired from the direct joint shear test. Cut-slope collapse characteristics have been studied by investigating the posture of failure-prawn joint planes and the stability of tetrahedral blocks of different sizes. Cross-section analysis has been also performed to analyze the cut-slope behavior and to estimate the amount of reinforcement required to secure the stability of cut-slope. Behavior of reinforced cut-slope is also investigated by analyzing the slope monitoring data.