Determining the Strengths of Hydrogen Bonds in Solid-State Ammonia and Urea: Insight from Periodic DFT Calculations

Carole A.Morrison; Muhammad M.Siddick

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Determining the Strengths of Hydrogen Bonds in Solid-State Ammonia and Urea: Insight from Periodic DFT Calculations

机译：确定固态氨和尿素中氢键的强度：定期DFT计算的真知灼见

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Plane-wave density functional theory has been applied to determine the strengths of hydrogen bonds in the phase I crystal structures of ammonia and urea. For ammonia, each component of the trifurcated hydrogen bond has been found to be almost as strong as a standard N-H···N interaction, and for urea the strengths of the two different N-H···O intractions have been determined by a quantum mechanical technique for the first time.

机译：平面波密度泛函理论已被用于确定氨和尿素的I相晶体结构中氢键的强度。对于氨，已发现三叉氢键的每个组分几乎与标准NH···N相互作用一样强，对于尿素，两种不同NH···O吸引力的强度已通过量子力学确定。的技术。

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《Chemistry: A European journal》 |2003年第3期|共207页
作者
Carole A.Morrison; Muhammad M.Siddick;
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正文语种 eng
中图分类化学;应用化学;
关键词
ammonia; car-parinello; plane-wave density functional calculations; hydrogen bonds; urea;

机译：氨;parinello;平面波密度泛函计算;氢键;脲;

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1. Determining the Strengths of Hydrogen Bonds in Solid-State Ammonia and Urea: Insight from Periodic DFT Calculations [J] . Carole A.Morrison, Muhammad M.Siddick Chemistry: A European journal . 2003,第3期

机译：确定固态氨和尿素中氢键的强度：定期DFT计算的真知灼见
2. Study of hydrogen bonds in N-methylacetamide by DFT calculations of oxygen, nitrogen, and hydrogen solid-state NMR parameters [J] . Mahmoud Mirzaei, Nasser L. Hadipour Structural Chemistry . 2008,第2期

机译：通过DFT计算氧，氮和氢固态NMR参数研究N-甲基乙酰胺中的氢键
3. Study of hydrogen bonds in N-methylacetamide by DFT calculations of oxygen, nitrogen, and hydrogen solid-state NMR parameters [J] . Mirzaei M., Hadipour N.L. Structural Chemistry . 2008,第2期

机译：通过DFT计算氧，氮和氢固态NMR参数研究N-甲基乙酰胺中的氢键
4. DFT calculations based insight into bonding character and strength of Fe_2Al_5 and Fe_4Al_(13) intermetallics at Al-Fe joints [C] . Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, International Conference on Metal Forming . 2018

机译：基于DFT计算基于AL-FE接头的FE_2AL_5和FE_4AL_（13）金属间质量的洞察力
5. Improving electrochemical methods of producing hydrogen in alkaline media via ammonia and urea electrolysis. [D] . Boggs, Bryan Kenneth. 2010

机译：改进了通过氨和尿素电解在碱性介质中生产氢的电化学方法。
6. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data guided by solid-state NMR and periodic DFT calculations reveals a new 2′-deoxyguanosine structural motif [O] . Colan E. Hughes, G. N. Manjunatha Reddy, Stefano Masiero, 2017

机译：在没有单晶的情况下确定复杂的晶体结构：在固态NMR和定期DFT计算的指导下对粉末X射线衍射数据进行分析揭示了新的2-脱氧鸟苷结构基序
7. Determining the strengths of hydrogen bonds in solid-state ammonia and urea: Insight from periodic DFT calculations [O] . Morrison, Carole, Siddick, Muhammad M. 2003

机译：确定固态氨和尿素中氢键的强度：来自周期性DFT计算的洞察力

Determining the Strengths of Hydrogen Bonds in Solid-State Ammonia and Urea: Insight from Periodic DFT Calculations

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