FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

被引：45

作者：

Panicker, C. Yohannan ^{[1
]}

Ambujakshan, K. R. ^{[2
]}

Varghese, Hema Tresa ^{[3
]}

Mathew, Samuel ^{[4
]}

Ganguli, Subarna ^{[5
]}

Nanda, Ashis Kumar ^{[6
]}

Van Alsenoy, Christian ^{[7
]}

机构：

[1] TKM Coll Arts & Sci, Dept Phys, Kollam 691005, Kerala, India

[2] MES Ponnani Coll, Dept Phys, Malappuram, Kerala, India

[3] Fatima Mata Natl Coll, Dept Phys, Kollam 691001, Kerala, India

[4] Mar Thoma Coll, Dept Phys, Thiruvalla 689103, Kerala, India

[5] BCDA Coll Pharm, Kolkata 700127, W Bengal, India

[6] N Bengal Univ, Dept Chem, Siliguri 734013, W Bengal, India

[7] Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2009年 / 40卷 / 05期

关键词：

quinazoline; IR spectra; Raman spectra; DFT calculations; PED; AB-INITIO CALCULATIONS; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; ANTIBACTERIAL ACTIVITIES; DERIVATIVES; QUINAZOLINE; DISULFIDE; INHIBITOR; TUBULIN; GROWTH;

D O I：

10.1002/jrs.2159

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Fourier transform (FT)-Raman and Fourier transform infrared (FT-IR) spectra of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one were recorded and analyzed. The vibrational wavenumbers of the title compound were computed using the B3LYP/6-31G* basis and compared with the experimental data. The prepared compound was identified by NMR and mass spectra. The simultaneous IR and Raman activation of the C=O stretching mode shows a charge transfer interaction through a pi-conjugated path. The first hyperpolarizability and infrared intensities are reported. The assignments of the normal modes are done by potential energy distribution (PIED) calculations. Copyright (c) 2008 John Wiley & Sons, Ltd.

引用

页码：527 / 536

页数：10

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