A COMPARISON OF 2+5 NH AND+5 CH IONS AND DEUTERATED VARIANTS OF 2+(5) NH D x x - : REAL OR ARTEFACTUAL ROTATION?
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Makale Türü Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Journal of Structural Chemistry (Q4)
Dergi ISSN 0022-4766 Dergi Bilgileri (2019)
Makale Dili İngilizce Basım Tarihi 05-2019
Cilt / Sayı / Sayfa 60 / 5 / 713–726 DOI 10.1134/S0022476619050032
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-85067304046&partnerID=MN8TOARS
UAK Araştırma Alanları
Özet
Protonated NH52+ has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and its five protons scramble freely, while in the CH5+ structure, five hydrogen atoms are bonded to the carbon atom by sharing eight valence electrons. Although a few theoretical papers have been published on quantum mechanics of those systems. Better understanding requires spectral and conformational analyses. CASSCF (8, 9) calculations with the correlation consistent polarized valence double and triple zeta basis sets are accomplished for estimating the vibrational data and zero-point energies of those two ions. The present results indicate that normal modes agree qualitatively with NHxD(5- x)2+ and one of the normal modes indicates that NH52+ is highly fluxional and has a complex spectrum while the broken N-H bonds are reformed all the time. The spectrum of mode 10 is highly complex with red and some blue shifts. In particular, modes 6 and 12 are attributed to the rapid coupling of the N-H stretching normal mode to motions more closely related to isomerization, i.e., bending or rocking. There have been long debates whether NH52+ has a structure at all or not and if the rotation is real or artefactual.
Anahtar Kelimeler
CH5+ ion | deuterated variants | NH52+ ion | quantum rotation
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 1
Scopus 1
A COMPARISON OF 2+5 NH AND+5 CH IONS AND DEUTERATED VARIANTS OF 2+(5) NH D x x - : REAL OR ARTEFACTUAL ROTATION?

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  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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