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Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin

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Author
Öğrüç Ildız, Gülce
Nunes, Claudio M.
Fausto, Rui
Type
Article
Date
2013-01-31
Language
en_US
Metadata
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Abstract
Hydantoin (C3H4N2O2, 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-zeta basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C-1 symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C-s symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at lambda = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine.
Subject
Cambridge Structural Database
Crystal-Structures
Vibrational-Spectra
Mp2 energy
Ab Initio
x-ray
Hydrogen
Spectroscopy
Derivatives
Density
Cambridge Yapısal Veri Tabanı
Kristal Yapıları
Titreşim-Spektrumları
Mp2 Enerjisi
Ab Initio
Röntgen
Hidrojen
Spektroskopi
Türevler
Yoğunluk
URI
http://hdl.handle.net/11413/1829
https://doi.org/10.1021/jp3107233
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  • Makaleler / Articles [293]
  • Scopus Publications [724]
  • WoS Publications [1016]

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İstanbul Kültür University

Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS