Experimental (FT-IR, FT-Raman, NMR) and theoretical spectroscopic properties of intermolecular hydrogen bonded 1-acetyl-2-thiohydantoin polymorphs

被引：7

作者：

Sharma, Anamika ^{[1
]}

Gupta, Vineet ^{[2
]}

Tandon, Poonam ^{[1
]}

Rawat, Poonam ^{[3
]}

Maeda, Shiro ^{[4
]}

Kunimoto, Ko-Ki ^{[5
]}

机构：

[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

[2] Banaras Hindu Univ, Dept Phys, Varanasi 221005, Uttar Pradesh, India

[3] Univ Lucknow, Dept Chem, Lucknow 226007, Uttar Pradesh, India

[4] Univ Fukui, Grad Sch Engn, Div Appl Chem & Biotechnol, Fukui 910, Japan

[5] Kanazawa Univ, Grad Sch Nat Sci & Technol, Kanazawa, Ishikawa 9201192, Japan

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2012年 / 90卷

关键词：

FT-IR; Hydrogen bonding; 1-Acetyl-2-thiohydantoin; Solid state NMR; DFT; Vibrational analysis; HARMONIC VIBRATIONAL FREQUENCIES; SET MODEL CHEMISTRY; TOTAL ENERGIES; MOLECULAR GEOMETRIES; DERIVATIVES; SPECTRA; PATTERNS;

D O I：

10.1016/j.saa.2012.01.033

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In this work, use of FT-Raman, FT-IR and C-13 NMR spectroscopies have been made for the full characterization of 1-acetyl-2-thiohydantoin (ACTH). A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis using single scaling factor. Our results support the hydrogen bonding pattern proposed in the reported crystalline structure. Good reproduction of experimental values is obtained and % error is small in majority of the cases. Isotropic chemical shifts were calculated using gauge-invariant atomic orbital (GIAO) along with several thermodynamic parameters. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：141 / 151

页数：11

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