Synthesis and structural characterization of (E)-N′-((Pyridin-2-y1)Methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DF'T methods

被引：27

作者：

Babu, N. Ramesh ^{[1
]}

Subashchandrabose, S. ^{[2
]}

Padusha, M. Syed Ali ^{[3
]}

Saleem, H. ^{[4
]}

Manivannan, V. ^{[5
]}

Erdogdu, Y. ^{[6
]}

机构：

[1] MIET Engn Coll, Dept Phys, Tiruchirappalli 620007, Tamil Nadu, India

[2] MAR Coll Engn & Technol, Dept Phys, Tiruchirappalli 621316, Tamil Nadu, India

[3] Jamal Mohamad Coll Autonomous, PG & Res Dept Chem, Tiruchirappalli 620020, Tamil Nadu, India

[4] Annamalai Univ, Dept Phys, Annamalainagar 608002, Tamil Nadu, India

[5] PRIST Univ, Dept Res & Dev, Thanjavur 613403, Tamil Nadu, India

[6] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1072卷

关键词：

FT-IR; FT-Raman; TED; NBO; MEP; SPECTRA; HYDRAZONES;

D O I：

10.1016/j.molstruc.2014.04.060

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：

The (E)-N'-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FF-Raman and UV-Visible spectra were carried out. The recorded X-ray diffraction bond parameters were compared with theoretical values calculated at B3LYP/6-311++G (d, p) level of theory. The observed spectral results were compared with the computed wavenumber. The vibrational assignments were carried out by the total energy distribution (TED) method. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G (d, p) calculation. The electronic transition was studied using UV-Visible spectrum and the observed values were compared with the theoretical values. The electrostatic potential surface of the title molecule was also analyzed using the same level of basis set. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：84 / 93

页数：10

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