A Comparative Ab Initio and DFT Study of Polyaniline Leucoemeraldine Base and Its Oligomers

被引：35

作者：

Mishra, Abhishek Kumar ^{[1
]}

Tandon, Poonam ^{[1
]}

机构：

[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 44期

关键词：

DENSITY-FUNCTIONAL-THEORY; BODY PERTURBATION-THEORY; FILM-COATED ELECTRODES; COUPLED-CLUSTER; VIBRATIONAL ANALYSIS; HARTREE-FOCK; MOLECULAR GEOMETRIES; PERNIGRANILINE BASE; POLYACETYLENE; SPECTRA;

D O I：

10.1021/jp906799m

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：

Ab initio Hartree-Fock (HF) and density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the polyaniline leucoemeraldine base (PANI-LB). Vibrational spectra of PANI-LB have been analyzed using the DFT oligomer approach, and complete assignments are being reported. Lower region spectral assignments of the PANI-LB which were not being reported earlier are being done in the present work. DFT calculations with the 6-31G** basis set produce very good results of not only vibrational modes but also of energy band gap.

引用

页码：14629 / 14639

页数：11

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