Structure and vibrational spectroscopy investigation of 2-(4-chlorophenyliminomethyl)-8-hydroxyquinoline

被引：0

作者：

Zhao, Bin ^{[1
]}

Wang, Yang-yang ^{[1
]}

Zhang, Yu-hua ^{[1
,2
]}

Dai, Li ^{[1
]}

Zhou, Zheng-yu ^{[1
]}

机构：

[1] Qufu Normal Univ, Coll Chem, Qufu 273165, Shandong, Peoples R China

[2] Qufu Normal Univ, Inst Vocat & Adult Educ, Qufu 273165, Shandong, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 81卷 / 01期

关键词：

Vibrational frequencies; Crystal structure; 2-(4-Chlorophenyliminomethyl)-8-hydroxyquinoline; Density functional theory; Scaled HF methods; SPECTRA; RAMAN; COORDINATION; BEHAVIOR; LIGANDS; NMR; IR;

D O I：

10.1016/j.saa.2011.06.006

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

2-(4-Chlorophenyliminomethyl)-8-hydroxyquinoline was synthesized and crystal data was obtained in the orthorhombic space group P-1, with Z = 4. Unit cell parameters a = 4.744(7)angstrom, b = 9.981(15)angstrom, c = 27.27(4)angstrom and V = 12915(3)angstrom(3). In this paper the structural properties and vibrational frequencies of 8-hydroxyquinoline derivative, 2CP8HQ are studied with the B3LYP and HF methods. Two stable conformers are obtained. The calculated frequencies are in good agreement with the experiment results. It is indicated that both of theoretical calculations were suitable for molecular vibrational frequencies study and the scaled B3LYP method was superior to the scaled HF methods. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：251 / 256

页数：6

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