Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone

被引：58

作者：

Anoop, M. R. ^{[2
]}

Binil, P. S. ^{[2
]}

Suma, S. ^{[3
]}

Sudarsanakumar, M. R. ^{[4
]}

Mary, Sheena Y. ^{[5
]}

Varghese, Hema Tresa ^{[5
]}

Panicker, C. Yohannan ^{[1
]}

机构：

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

[2] SN Coll, Dept Chem, Kollam 691001, Kerala, India

[3] SN Coll, Dept Chem, Thiruvananthapuram 695587, Kerala, India

[4] MG Coll, Dept Chem, Thiruvananthapuram 695004, Kerala, India

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 969卷 / 1-3期

关键词：

Thiosemicarbazone; DFT; Hyperpolarizability; FT-IR; FT-Raman; XRD; COPPER(II) COMPLEXES; MOLECULAR-STRUCTURE; CU(II) COMPLEXES; METAL-COMPLEXES; 2-ACETYLPYRIDINE THIOSEMICARBAZONES; STRUCTURAL CHARACTERIZATION; NICKEL(II) COMPLEXES; ELECTRON-DIFFRACTION; DERIVATIVES; NI(II);

D O I：

10.1016/j.molstruc.2010.01.041

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

FT-IR and FT-Raman spectra of ethyl methyl ketone thiosemicarbazone were recorded and analyzed. crystal structure is also described. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis sets and are assigned with the aid of MOLEKEL program. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The red shift of the NH stretching wavenumber in the infrared spectrum compared to the computed wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring sulfur atom. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：48 / 54

页数：7

共 72 条

[31] Copper(II) complexes with 2-pyridineformamide-derived thiosemicarbazones: Spectral studies and toxicity against Artemia salina [J].

Ferraz, Karina O. ;

Wardell, Solange M. S. V. ;

Wardell, James L. ;

Louro, Sonia R. W. ;

Beraldo, Heloisa .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 73 (01) :140-145

[32]

Flukiger P., 2000, MOLEKEL 4.3

[33]

Foresman J., 1996, Exploring chemistry

[34] Synthesis, spectroscopic and cyclic voltammetry studies of copper(II) complexes with open chain, cyclic and a new macrocyclic thiosemicarbazones [J].

Franco, E ;

López-Torres, E ;

Mendiola, MA ;

Sevilla, MT .

POLYHEDRON, 2000, 19 (04) :441-451

[35]

Frisch M. J., 2004, GAUSSIAN 03 REVISION

[36]

Garcia Cybele C., 2003, Antiviral Chemistry & Chemotherapy, V14, P99

[37] Spectroscopic and analytic properties of new copper(II) complex of antiviral drug valacyclovir [J].

Goelcue, Aybeguel ;

Dolaz, Mustafa ;

Demirelli, Havva ;

Diorak, Metin ;

Serin, Selahattin .

TRANSITION METAL CHEMISTRY, 2006, 31 (05) :658-665

[38] Synthesis, Characterization, and In Vitro Cytotoxic Activities of Benzaldehyde Thiosemicarbazone Derivatives and Their Palladium (II) and Platinum (II) Complexes against Various Human Tumor Cell Lines [J].

Hernandeza, Wilfredo ;

Paz, Juan ;

Vaisberg, Abraham ;

Spodine, Evgenia ;

Richter, Rainer ;

Beyer, Lothar .

BIOINORGANIC CHEMISTRY AND APPLICATIONS, 2008, 2008

[39] Synthesis and anticancer activity of thiosemicarbazones [J].

Hu, WX ;

Zhou, W ;

Xia, CN ;

Wen, X .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2006, 16 (08) :2213-2218

[40] Synthesis, structure and biological activity of nickel(II) complexes of 5-methyl 2-furfural thiosemicarbazone [J].

Jouad, EM ;

Larcher, G ;

Allain, M ;

Riou, A ;

Bouet, GM ;

Khan, MA ;

Thanh, XD .

JOURNAL OF INORGANIC BIOCHEMISTRY, 2001, 86 (2-3) :565-571

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