Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation

被引：17

作者：

Azhagiri, Sachidanandam ^{[2
]}

Ramkumaar, Govindaswamy Ranganathan ^{[2
]}

Jayakumar, Suryanarayan ^{[3
]}

Kumaresan, Subramanian ^{[4
]}

Arunbalaji, Ramadoss ^{[2
]}

Gunasekaran, Sethu ^{[2
]}

Srinivasan, Shanmugam ^{[1
]}

机构：

[1] LN Govt Coll, Dept Phys, Ponneri 601204, India

[2] Pachaiyappas Coll, Dept Phys, Chennai 600030, Tamil Nadu, India

[3] RKM Vivekananda Coll, Dept Phys, Chennai 600005, Tamil Nadu, India

[4] Arulmigu Meenakshi Amman Coll Engn, Dept Phys, Vadamavandal 604410, India

来源：

JOURNAL OF MOLECULAR MODELING | 2010年 / 16卷 / 01期

关键词：

DFT calculations; FTIR; 2-nitroaniline and its cation; TGA; Vibrational frequencies; NONLINEAR-OPTICAL PROPERTIES; AB-INITIO; INDEXES; RAMAN; DFT;

D O I：

10.1007/s00894-009-0522-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The FTIR spectrum of 2-nitroaniline was recorded in the regions 4000-400 cm(-1). The optimized molecular geometry, bond orders, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bands of 2-nitroaniline and its cation were calculated at DFT levels invoking two different basis sets 6-31G** and 6-31+G** using Gaussian 03W program. The X-ray geometry and FTIR vibrational frequencies were compared with the results of DFT calculations. The thermal stability of 2NA is studied by the thermo gravimetric analysis (TGA). Experimental degradation process of 2-nitroaniline was interpreted with the bond order analysis. The Mulliken atomic charge analysis was also made in the present study. Based on the molecular geometry and Mulliken charge analysis, intra molecular hydrogen bonding was identified.

引用

页码：87 / 94

页数：8

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