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

Tarek A. Mohamed, Wajdi M. Zoghaib, Ibrahim A. Shaaban, Rabei S. Farag, Abd Elnasser M A Alajhaz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Adenine tetrachlorocyclodiphospha(V)zane derivatives (IIIa-c) were prepared by the reaction of hexachlorocyclodiphospha(V)zane derivatives (Ia-c) and adenine (II) as precursors. The synthesized compound's and their structures (IIIa-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 (IIIa-c) were found to be a 1:2 molar ratio of (Ia-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 (IIIa-c). In addition, unconstrained geometry optimization of IIIa-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 IIIa-c. The results are reported herein and compared with similar molecules whenever appropriate.

Original languageEnglish
Pages (from-to)304-313
Number of pages10
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume83
Issue number1
DOIs
Publication statusPublished - Dec 2011

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adenines
Adenine
Discrete Fourier transforms
Nuclear magnetic resonance
Infrared radiation
Derivatives
nuclear magnetic resonance
Geometry
Vibration
geometry
adducts
Molecules
Chemical analysis
inversions
vibration
optimization
Carbon-13 Magnetic Resonance Spectroscopy
Proton Magnetic Resonance Spectroscopy
7alpha-dihydroxy-3-oxopregn-4-en-21-oate methyl-1alpha
molecules

Keywords

  • C NMR and theoretical calculations
  • H NMR
  • Adenine-cyclodiphospha(V)zanes
  • Vibrational assignments

ASJC Scopus subject areas

  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Analytical Chemistry
  • Spectroscopy
  • Medicine(all)

Cite this

Infrared, 1H and 13C NMR spectra, structural charcterization and DFT calculations of novel adenine-cyclodiphosp(V)azane derivatives. / Mohamed, Tarek A.; Zoghaib, Wajdi M.; Shaaban, Ibrahim A.; Farag, Rabei S.; Alajhaz, Abd Elnasser M A.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 83, No. 1, 12.2011, p. 304-313.

Research output: Contribution to journalArticle

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