SavedAdd your journal

Journals / Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler / 2018 / Cilt: 6 - Sayı: 1

(HCl)2(CH3OH)2(X) (X= NH3 VEYA H2O) KÜMELERİNDE PROTON DİNAMİĞİNİN TEORİK OLARAK İNCELENMESİ

(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi

Fatime Mine BALCI
Pages
8–21
Publication Date
2018-04-30
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

On the other hand, the proton is delocalized along the methanol wires containing water molecule.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Proton transfer in H-bonded molecular systems plays a vital role in many research areas such as biological, technological and atmospherical.
📊
Key Findings & Data:The aim of this study is to investigate the dynamics of proton transfer along the methanol wires by addition of NH3 or H2O to the methanol ring at low temperatures.
💡
Conclusion & Impact:On the other hand, the proton is delocalized along the methanol wires containing water molecule.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Proton transferi · metanol zinciri · NH3

Abstract

Proton transfer in H-bonded molecular systems plays a vital role in many research areas such as biological, technological and atmospherical. The aim of this study is to investigate the dynamics of proton transfer along the methanol wires by addition of NH3 or H2O to the methanol ring at low temperatures. On-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP which is part of CP2K package were used in this study. In NH3 containing methanol clusters, the proton is localized on NH3. On the other hand, the proton is delocalized along the methanol wires containing water molecule.

Özet

Hidrojen bağlı sistemlerde proton transferi, özellikle biyolojik, teknolojik ve atmosferik olaylarda önemli rol oynar. Bu çalışmanın amacı, düşük sıcaklılarda metanol zincirlerine proton afinitesi metanol den küçük olan H2O ve metanol den büyük olan NH3 ilavesi ile proton dinamiğinin methanol zincirleri boyunca değişimini incelemektir. Çalışmada, CP2K paket programının bir parçası olan on the fly moleküler dinamik hesaplamaların bulunduğu yoğunluk fonksiyon kodu olan QUICSTEP paket programı kullanılmıştır. NH3 içeren metanol kümelerinde, proton NH3 üzerine localize olurken; su molekülü içeren kümelerde proton metanol zincirleri boyunca delocalize olmaktadır.

🔖

Cite This Article

BALCI, F. M. (2018). (HCl)2(CH3OH)2(X) (X= NH3 VEYA H2O) KÜMELERİNDE PROTON DİNAMİĞİNİN TEORİK OLARAK İNCELENMESİ. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, Cilt: 6 - Sayı: 1, 8–21. https://ajindex.com/articles/253901

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (15)

  1. Kobayashi, C., Saito, S., Ohmine, I. Mechanism of fast proton transfer in ice: Potential energy surface and reaction coordinate analyses. J Chem Phys 2000; 113: 9090
  2. Sadeghi, R. R., Cheng, H.-P. The dynamics of proton transfer in a water chain. J Chem Phys 1999; 111:2086
  3. Lapid, H., Agmon, N., Petersen, M. K., Voth, G. A. A bond-order analysis of the mechanism for hydrated proton mobility in liquid water. J Chem Phys 2005; 122:014506
  4. Marx, D., Tuckerman, M. E., Hutter, J., Parinello, M. The nature of the hydrated excess proton in water. Nature 1999; 397:601
  5. Falk, M., Whalley, E. Infrared Spectra of Methanol and Deuterated Methanols in Gas, Liquid, and Solid Phases. J Chem Phys 1961; 34:1554
  6. Buck, U., Huiken, F. Infrared Spectroscopy of Size-Selected Water and Methanol Clusters. Chem Rev 2000; 100:3863
  7. Andrzejewska A., Sadlej, J. Ab initio study on mixed methanol–hydrogen chloride dimer and trimers. Chem Phys Lett 2004; 393:228
  8. Fujii, A., Enomoto, S., Miyazaki, M., Mikami, N. Morphology of Protonated Methanol Clusters: An Infrared Spectroscopic Study of Hydrogen Bond Networks of H+(CH3OH) (n = 4−15). J Phys Chem A 2005; 109:138
  9. Chang,. H.-C., Jiang, J.-C., Lin, S. H., Lee, Y. T., Chang, H.-C. Isomeric Transitions between Linear and Cyclic H+(CHOH)4-5: Implications for Proton Migration in Liquid Methanol. J Phys Chem A 1999; 103:2941
  10. Morrone, J. A., Tuckerman, M. E. Ab initio molecular dynamics study of proton mobility in liquid methanol. J Chem Phys 2002; 117:4403
  11. Uras-Aytemiz, N., Sadlej, J., Devlin, J. P., Buch, V. HCl solvation in methanol clusters and nanoparticles: Evidence for proton-wires. Chem Phys Letters 2006; 422:179-183
  12. Wu, C.-C., Jiang, J. C., Boo, D. W., Lin, S. H., Lee, Y. T., Chang, H.-C. Behaviors of an excess proton in solute-containing water clusters: A case study of H+(CH3OH)(H2O)1-6. J Chem Phys 2000; 112: 176
  13. Chaudhuri, C., Jiang, J. C., Wang, X., Lee, Y. T., Chang, H.-C. Identification of CH3OH2+ and H3O+-centered cluster isomers from fragment-dependent vibrational predissociation spectra of H+(CH3OH)4H2O. J Chem Phys 2000; 112:7279
  14. Jiang, J. C., Chaudhuri, C., Lee, Y. T., Chang, H.-C. Hydrogen Bond Rearrangements and Interconversions of H+(CH3OH)4H2O Cluster Isomers. J Phys Chem A 2002; 106:10937
  15. Wu, C.-C., Chaudhuri, C., Jiang, J. C., Lee, Y. T., Chang, H.-C. Structural Isomerism and Competitive Proton Solvation between Methanol and Water in H+(CH3OH)m(H