FT-IR, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 2-(4-chloropheny1)-2-oxoethyl 3-nitrobenzoate

被引：36

作者：

Kumar, C. S. Chidan ^{[1
]}

Panicker, C. Yohannan ^{[2
]}

Fun, Hoong-Kun ^{[1
,3
]}

Mary, Y. Sheena ^{[4
]}

Harikumar, B. ^{[1
,5
]}

Chandraju, S. ^{[6
]}

Quah, Ching Kheng ^{[1
]}

Ooi, Chin Wei ^{[1
]}

机构：

[1] Univ Sains Malaysia, Sch Phys, Xray Crystallog Unit, George Town 11800, Penang, Malaysia

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

[3] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, Riyadh 11451, Saudi Arabia

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

[5] TKM Coll Arts & Sci, Dept Chem, Kollam, Kerala, India

[6] Univ Mysore, Sir M Visvesvaraya PG Ctr, Dept Sugar Technol & Chem, Tubinakere 571402, Mandya, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 126卷

关键词：

FT-IR; Oxoethyl; Nitro; Hyperpolarizability; AB-INITIO CALCULATIONS; NONLINEAR-OPTICAL PROPERTIES; VIBRATIONAL-SPECTRA; SPECTROSCOPIC INVESTIGATIONS; CRYSTAL-STRUCTURES; DFT CALCULATIONS; RAMAN SPECTRA; HARTREE-FOCK; PHENACYL; HF;

D O I：

10.1016/j.saa.2014.01.145

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

2-(4-Chloropheny1)-2-oxoethyl 3-nitrobenzoate is synthesized by reacting 4-chlorophenacyl bromide with 3-nitrobenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chloropheny1)-2-oxoethyl 3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：208 / 219

页数：12

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