Theoretical and experimental vibrational property of 1, 3, 4, 6-tetramethylpiperazine-2, 5-dione. Issue 10 (25th November 2016)

• Record Type: Journal Article
• Authors: Pan, Yingying; Tang, Guodong; Jiang, Yilan; Jiang, Linxia; Zhang, Ju; Lu, Renjing; Culnane, Lance F.; Zhang, Yu; Li, Rongqing
• Is Part Of: Spectroscopy letters. Volume 49:Issue 10(2016)
• Page Start: 647
• Page End: 653
• Publication Date: 2016-11-25
• Subjects: 1, 3, 4, 6-Tetramethylpiperazine-2, 5-dione -- density functional theory -- X-ray diffraction -- vibration spectra; Spectrum analysis -- Periodicals; 543.5
• DOI: 10.1080/00387010.2016.1240086
• Languages: English
• ISSNs: 0038-7010

Abstract

ABSTRACT: 1, 3, 4, 6-tetramethylpiperazine-2, 5-dione was synthesized, and the crystal structure was characterized by single-crystal X-ray diffraction method, vibrational spectral measurements were obtained by Fourier transform infrared spectroscopy and Fourier transform Raman spectroscopy. The measurements agree well with the calculated geometrical structure and harmonic vibrational wavenumbers (using ab initio and density functional theory Becke's three parameters hybrid method with the Lee, Yang, and Parr non-local functions methods with 6-311G and 6-311G** basis sets).