Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea
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Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 1-benzoyl-3-furan-2-ylmethyl-thiourea (bftu) was synthesized and its structure was determined by elemental analyses, IR spectroscopy, H-1 and C-13 NMR spectroscopy and single crystal X-ray diffraction analysis. Also its antimicrobial activity was determined. We analyzed the optimized geometric structure and energies of bftu in the ground state as theoretically. Theoretical calculations were performed at the DFT level. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The nuclear magnetic resonance (NMR) chemical shifts of bftu molecule were calculated using the gauge-invariant-atomic orbital (GIAO) method in acetone solution and compared with the experimental data. The dipole moment, linear polarizability and first hyper polarizability values were also computed. (c) 2013 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Thiourea, Spectroscopy, Optical properties, DFT, Antimicrobial activity
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1048
