Vibrational spectroscopy investigation and density functional theory calculations on N-benzoylhydrazine ligand and the corresponding uranyl complex

被引：7

作者：

Bahgat, K ^{[1
]}

机构：

[1] Suez Canal Univ, Fac Petr & Min Engn, Dept Chem, Suez, Egypt

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2004年 / 60卷 / 07期

关键词：

N-benzoylhydrazine; UO2(II) complex; infrared spectra; Raman; ab initio calculations;

D O I：

10.1016/j.saa.2003.08.021

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Infrared spectra of N-benzoylhydrazine (BHZ) phCONHNH(2) and its uranyl complex have been studied in the 4000-50cm(-1) frequency range. Complete equilibrium geometry of the ligand molecule have been determined by DFr and BLYP/6-31G* force field calculations. Theoretical calculations reveal the existence of a keto tautomer. No enol form is present in the molecule in the solid. A complete vibrational assignment of the solid state IR and Raman spectra of BHZ was performed on the basis of normal coordinate analysis of a single molecule. The coordination of oxygen and nitrogen centers of BHZ to UO2(II) has been confirmed by study of the IR spectra Of UO2 (phCONHNH(2))(2) complexes. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：1557 / 1562

页数：6

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