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), H-1, C-13 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 H-1 and C-13 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. (C) 2011 Elsevier B.V. All rights reserved.