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
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
收藏
页码:48 / 54
页数:7
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