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https://hdl.handle.net/11499/37218
Title: | Two new benzamides: Synthesis, spectroscopic characterization, X-ray diffraction, and electronic structure analyses | Authors: | Kırca, B.K. Çakmak Yakan, H. Odabaşoğlu, Mustafa Büyükgüngör, O. Kütük, H. |
Keywords: | Electronic structure Non-covalent interactions Secondary amides Spectroscopic techniques X-ray diffraction Amides Charge transfer Crystal structure Dyes Nuclear magnetic resonance spectroscopy Quantum chemistry Single crystals X ray diffraction X ray diffraction analysis Intermolecular hydrogen bonds Intra-molecular charge transfer Molecular electrostatic potentials Non-covalent interaction Spectroscopic characterization Spectroscopic technique X-ray single-crystal diffraction Hydrogen bonds |
Publisher: | Elsevier B.V. | Abstract: | This work includes the syntheses, molecular and electronic structure analyses of two novel secondary amide compounds 3-acetoxy-2-methyl-N-(2-methoxyphenyl)benzamide, 1 and 3-acetoxy-2-methyl-N-(3-methylphenyl)benzamide, 2. The title compounds were characterized by X-ray single crystal diffraction, FT-IR, 1H NMR and 13C NMR techniques and quantum chemical calculations were used for the investigations on electronic structure. X-ray diffraction analyses show that both compounds 1 and 2 crystallized in the triclinic system with space group P-1. While the characteristic amide bands were observed in IR and NMR spectra, crystallographic studies indicate that the supramolecular structures were stabilized by intramolecular and intermolecular hydrogen bonds and C–H … ? interactions for both compounds. Beside the experimental studies, natural bond orbital and molecular electrostatic potential analyses were carried out to understand the intramolecular charge transfers and hydrogen bonding behaviors of compounds. © 2019 Elsevier B.V. | URI: | https://hdl.handle.net/11499/37218 https://doi.org/10.1016/j.molstruc.2019.127314 |
ISSN: | 0022-2860 |
Appears in Collections: | Denizli Teknik Bilimler Meslek Yüksekokulu Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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