Spectroscopic and structural investigations on modafinil by FT-IR, FT-Raman, NMR, UV-Vis and DFT methods

被引：30

作者：

Selvaraj, S. ^{[1
,2
]}

Rajkumar, P. ^{[3
]}

Kesavan, M. ^{[4
]}

Thirunavukkarasu, K. ^{[1
]}

Gunasekaran, S. ^{[5
]}

Devi, N. Saradha ^{[6
,7
]}

Kumaresan, S. ^{[1
]}

机构：

[1] Arignar Anna Govt Arts Coll, PG & Res Dept Phys, Spectrophys Res Lab, Cheyyar 604407, Tamil Nadu, India

[2] Indo Amer Coll, Dept Phys, Cheyyar 604407, Tamil Nadu, India

[3] King Nandhivarman Coll Arts & Sci, PG & Res Dept Phys, Thellar 604406, Tamil Nadu, India

[4] SRM Inst Sci & Technol, Interdisciplinary Inst Indian Syst Med, Chennai 603203, Tamil Nadu, India

[5] St Peters Univ, St Peters Inst Higher Educ & Res, Sophisticated Analyt Instrumentat Facil, Chennai 600054, Tamil Nadu, India

[6] Arignar Anna Govt Arts Coll, PG & Res Dept Chem, Cheyyar 604407, Tamil Nadu, India

[7] Annamalai Univ, Dept Chem, Chidambaram 608002, Tamil Nadu, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2020年 / 224卷

关键词：

Vibrational spectra; NMR spectra; Electronic spectra; Solvent effect; Modafinil; NORMAL-COORDINATE ANALYSIS; QUANTUM-CHEMICAL INVESTIGATIONS; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; THEORETICAL INVESTIGATIONS; C-13; SPECTRA; ARMODAFINIL; CRYSTAL; LIGANDS;

D O I：

10.1016/j.saa.2019.117449

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV-Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6-311++G(d,p) basis set. The molecular geometry optimization, vibrational frequencies, chemical shifts and solvent effect on electronic properties were reported. The intermolecular interactions have been studied by Hirshfeld surface analysis. There is good agreement was found between calculated and observed values, thereby to confirm the molecular structure of modafinil. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：10

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