Department of Chemistry, Faculty of Science (Boys), Al-Azhar University, Nasr City, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec;83(1):304-13. doi: 10.1016/j.saa.2011.08.035. Epub 2011 Aug 27.
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), (1)H, (13)C 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 (1)H and (13)C 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.
腺嘌呤四氯环膦(V)杂氮衍生物（III(a-c)）是通过六氯环膦(V)杂氮衍生物（I(a-c)）和腺嘌呤（II）作为前体反应制备的。合成化合物及其结构（III(a-c)）通过傅里叶变换红外光谱（4000-200 cm(-1)）、紫外可见光谱（190-800 nm）、（1）H、（13）C NMR 和质谱测量，以及 C、H、N、P 元素分析得到了牢固的表征（基于存在反转中心）。发现化合物（III(a-c)）分别为（I(a-c)）和腺嘌呤（II）加合物的 1:2 摩尔比。对几乎所有基本振动提出了有信心和完整的振动分配，同时对所研究的膦(V)杂氮（III(a-c)）的（1）H 和（13）C NMR 光谱中的所有观察到的信号进行了详细解释。此外，通过 DFT-B3LYP/3-21G(d)计算对 III(a-c)进行了无约束几何优化，以提供对化合物 III(a-c)的结构参数和分子几何形状的新见解。在此报告了结果，并在适当的情况下与类似分子进行了比较。
