Infrared, 1H and 13C NMR spectra, structural charcterization and DFT calculations of novel adenine-cyclodiphosp(V)azane derivatives

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2011-12, Vol.83 (1), p.304-313
• Main Authors: Mohamed, Tarek A., Zoghaib, Wajdi M., Shaaban, Ibrahim A., Farag, Rabei S., Alajhaz, Abd Elnasser M.A.
• Format: Article
• Language: English
• Subjects: 13C NMR and theoretical calculations; 1H NMR; Adenine-cyclodiphospha(V)zanes; Vibrational assignments
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2011.08.035

[Display omitted] ► Novel adenine chlorocyclodiphosph(V)azanes ( III a–c) have synthesized and characterized. ► One mole of phosp(V)azane reacts with two moles adenine ( II) adducts to yield III a–c. ► 1H and 13C NMR spectral interpretations favor the C i geometries of compounds III a–c. ► Geometries have been optimized using B3LYP method with 3-21G(d) basis set. ► Complete vibrational assignments were proposed for compounds III a–c. Adenine tetrachlorocyclodiphospha(V)zane derivatives ( III a–c) were prepared by the reaction of hexachlorocyclodiphospha(V)zane derivatives (I a–c) and adenine ( II) as precursors. The synthesized compound's and their structures ( III a–c) were firmly characterized (based on the presence of an inversion center) using FT-IR (4000–200 cm −1), UV–vis. (190–800 nm), 1H, 13C NMR and Mass spectral measurements in addition to C, H, N, P elemental analysis. The compounds ( III a–c) were found to be a 1:2 molar ratio of (I a–c) and adenine ( II) adducts, respectively. Confident and complete vibrational assignments are proposed for nearly all fundamental vibrations, along with detailed interpretation for all observed signals in both 1H and 13C NMR spectra of the investigated phospha(V)zanes ( III a–c). In addition, unconstrained geometry optimization of III a–c were carried out by means of DFT-B3LYP/3-21G(d) calculations to provide new insight into the structural parameters and molecular geometries of compounds III a–c. The results are reported herein and compared with similar molecules whenever appropriate.