Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide
N. Balamurugan1*, S. Sampathkrishnan2, C. Charanya3
1. Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamilnadu, India 2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India 3. Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamilnadu, India
Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide
N. Balamurugan1*, S. Sampathkrishnan2, C. Charanya3
1. Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamilnadu, India 2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India 3. Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamilnadu, India
摘要： The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000～400 and 4 000～400 cm-1 respectively, for N-[4-[1-hydroxy-2-[(1-methyl ethyl) amino] ethyl] phenyl] methane sulfonamide (HPAEPMS) molecule. Theoretical calculations were performed by ab initio Density Functional Theory (DFT) method using 6-31G(d,p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement.
关键词：FT-IR;FT-Raman;DFT;Vibrational analysis
Abstract：The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000～400 and 4 000～400 cm-1 respectively, for N-[4-[1-hydroxy-2-[(1-methyl ethyl) amino] ethyl] phenyl] methane sulfonamide (HPAEPMS) molecule. Theoretical calculations were performed by ab initio Density Functional Theory (DFT) method using 6-31G(d,p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement.
通讯作者:
N. Balamurugan
E-mail: n_rishibalaa@yahoo.co.in
引用本文:
N. Balamurugan1*, S. Sampathkrishnan2, C. Charanya3 . Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide [J]. 光谱学与光谱分析, 2016, 36(03): 880-886.
N. Balamurugan1*, S. Sampathkrishnan2, C. Charanya3 . Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(03): 880-886.
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