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

Fatime Mine Balcı

doi:10.20290/aubtdb.319402

EN TR

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

Öz

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 NH₃or 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.

Anahtar Kelimeler

Proton Transfer,Methanol wire,NH3,H2O

Kaynakça

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Ayrıntılar

Birincil Dil

Türkçe

Konular

-

Bölüm

Araştırma Makalesi

Yazarlar

Fatime Mine Balcı
Türkiye

Yayımlanma Tarihi

30 Nisan 2018

Gönderilme Tarihi

6 Haziran 2017

Kabul Tarihi

4 Aralık 2017

Yayımlandığı Sayı

Yıl 2018 Cilt: 6 Sayı: 1

DOI

https://doi.org/10.20290/aubtdb.319402

IZ

https://izlik.org/JA86BG34BB

APA

Balcı, F. M. (2018). (HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler, 6(1), 8-21. https://doi.org/10.20290/aubtdb.319402

AMA

1.Balcı FM. (HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi. AUBTD-B. 2018;6(1):8-21. doi:10.20290/aubtdb.319402

Chicago

Balcı, Fatime Mine. 2018. “(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi”. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 6 (1): 8-21. https://doi.org/10.20290/aubtdb.319402.

EndNote

Balcı FM (01 Nisan 2018) (HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 6 1 8–21.

IEEE

[1]F. M. Balcı, “(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi”, AUBTD-B, c. 6, sy 1, ss. 8–21, Nis. 2018, doi: 10.20290/aubtdb.319402.

ISNAD

Balcı, Fatime Mine. “(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi”. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 6/1 (01 Nisan 2018): 8-21. https://doi.org/10.20290/aubtdb.319402.

JAMA

1.Balcı FM. (HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi. AUBTD-B. 2018;6:8–21.

MLA

Balcı, Fatime Mine. “(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi”. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler, c. 6, sy 1, Nisan 2018, ss. 8-21, doi:10.20290/aubtdb.319402.

Vancouver

1.Fatime Mine Balcı. (HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi. AUBTD-B. 01 Nisan 2018;6(1):8-21. doi:10.20290/aubtdb.319402

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

Öz

Anahtar Kelimeler