Combined spectroscopic, XRD crystal structure and DFT studies on 2-(ethylthio)pyrimidine-4,6-diamine
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Dosyalar
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the compound 2-(ethylthio)pyrimidine-4,6-diamine (ETPD) was re-synthesized and its single crystals were obtained by slow evaporation of ethanol solution. The characterization of the molecule was done experimentally and theoretically. The single-crystal X-ray diffraction analysis shows that ETPD crystallizes in the orthorhombic space group P2(1)2(1)2(1). The ground state geometry, vibrational spectra, NMR spectra, frontier molecular orbitals and also the map of molecular electrostatic potential (MEP) of ETPD obtained using DFT calculations were evaluated in detail. In addition, the global reactivity descriptors were obtained within the frontier molecular orbitals calculations. The comparison of the DFT results obtained by different methods and basis sets with X-ray diffraction analysis display the DFT can well reproduce the structure of the compound. (C) 2017 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Diaminopyrimidine, X-ray, Vibrational analysis, DEP, MEP
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1145
