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Title: | Synthesis and theoretical studies on new amidodithiophosphonates | Authors: | Aydemir, Cemal Karakuş, Mehmet Kara, İzzet Kiraz, Aslı Öztürk Kolsuz, Nuri |
Keywords: | Amidodithiophosphonate B3LYP Dithiophosphonate HOMO-LUMO Energy gap Density-functional methods Electronic transition energies Homo-lumo Spectroscopic technique Thermodynamic parameter Density functional theory |
Publisher: | Elsevier | Abstract: | Amidodithiophosphonates were synthesised by the reaction of 2,4-bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide and amines such as (-)-cis-myrtanylamine amine, (R)-(+)-1-phenylethyl amine, (S)-(-)-1-phenylethyl amine in benzene. The compounds 1-3 were characterized by elemental analyses and spectroscopically (1H-, 13C, 31P NMR). In addition, the molecular geometry, vibrational frequencies, chemical shifts, electronic transition energies and thermodynamic parameters for the compound 1 were calculated by using the density functional method employing B3LYP level with different basis sets, including 6-31++G(d,p) and 6-311++G(d,p). The large HOMO-LUMO band gaps (5.08 eV and 5.06 eV, respectively) for the molecule explain the kinetic stability. The computed results are very close to the obtained experimental results with spectroscopic techniques. © 2016 Elsevier B.V. All rights reserved. | URI: | https://hdl.handle.net/11499/9584 https://doi.org/10.1016/j.molstruc.2016.01.057 |
ISSN: | 0022-2860 |
Appears in Collections: | Eğitim Fakültesi Koleksiyonu Fen-Edebiyat Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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