Structure, IR and Raman spectra of phosphotrihydrazide studied by DFT

被引：8
|
作者：
Furer, V. L. [1 ]
Vandyukov, A. E. [2 ]
Majoral, J. P. [3 ]
Caminade, A. M. [3 ]
Kovalenko, V. I. [2 ]
机构：
[1] Kazan State Architect & Civil Engn Univ, 1 Zelenaya, Kazan 420043, Russia
[2] RAS, AE Arbuzov Organ & Phys Chem Inst, 8 Arbuzov Str, Kazan 420088, Russia
[3] CNRS, Chim Coordinat Lab, 205 Route Narbonne,BP 44099, F-31077 Toulouse 4, France
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2016年 / 166卷
关键词：
Phosphorus-containing dendrimers; IR spectra; Raman spectra; DFT; DENSITY-FUNCTIONAL THEORY; PHOSPHORUS;
D O I：
10.1016/j.saa.2016.04.047
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The FTIR and FT Raman measurements of the phosphotrihydrazide (S)P[N(Me)-NH2](3) have been performed. This compound is a zero generation dendrimer G(0) with terminal amine groups. Structural optimization and normal mode analysis were obtained for G(0) by the density functional theory (DFT). Optimized geometric bond length and angles obtained by DFT show good agreement with experiment. The amine terminal groups are characterized by the well-defined bands at 3321, 3238, 1614 cm(-1) in the experimental IR spectrum and by bands at 3327, 3241 cm(-1) in the Raman spectrum of G(0). The experimental frequencies of asymmetric and symmetric NH2 stretching vibrations of amine group are lower than theoretical values due to intramolecular N-H center dot center dot center dot S hydrogen bond. This hydrogen bond is also responsible for higher experimental infrared intensity of these bands as compared with theoretical values. Relying on OFT calculations a complete vibrational assignment is proposed for the studied dendrimer. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：19 / 24
页数：6
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