Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide

被引：1

作者：

Balamurugan, N. ^{[1
]}

Sampathkrishnan, S. ^{[2
]}

Charanya, C. ^{[3
]}

机构：

[1] Sri Lakshmi Ammaal Engn Coll, Dept Phys, Madras, Tamil Nadu, India

[2] Sri Venkateswara Coll Engn, Dept Phys, Sriperumbudur 602105, Tamil Nadu, India

[3] Sri Venkateshwara Coll Engn, Dept Phys, Sriperumbudur 602105, Tamil Nadu, India

来源：

SPECTROSCOPY AND SPECTRAL ANALYSIS | 2016年 / 36卷 / 03期

关键词：

FT-IR; FT-Raman; DFT; Vibrational analysis; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATION; FT-RAMAN; MOLECULAR-GEOMETRY; FORCE-FIELDS; HOMO-LUMO; SPECTRA; IR; ABSORPTION; NBO;

D O I：

10.3964/j.issn.1000-0593(2016)03-0880-07

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000 similar to 400 and 4 000 similar to 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.

引用

页码：880 / 886

页数：7

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