A COMPARISON OF 2+5 NH AND+5 CH IONS AND DEUTERATED VARIANTS OF 2+(5) NH D x x - : REAL OR ARTEFACTUAL ROTATION?

MONAJJEMI, Majıd

doi:10.1134/S0022476619050032

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 Wos Dergi Scopus Dergi
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

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?

Dergi Adı	JOURNAL OF STRUCTURAL CHEMISTRY
Yayıncı	Pleiades Publishing
Açık Erişim	Hayır
ISSN	0022-4766
E-ISSN	1573-8779
CiteScore	1,9
SJR	0,211
SNIP	0,360

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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