Electronic absorption and vibrational spectra and nonlinear optical properties of 4-methoxy-2-nitroaniline

Literature Information

Publication Date 2010-07-06
DOI 10.1039/B927190B
Impact Factor 3.676
Authors

C. Ravikumar, I. Hubert Joe


View Original

Abstract

FT-Raman, IR and UV–vis spectroscopies have been applied to investigate the potential nonlinear optical (NLO) material 4-methoxy-2-nitroaniline. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Density functional theory is applied to explore the nonlinear optical properties of the molecule. The study suggests the importance of π-conjugated systems for nonlinear optical properties and the possibility of charge transfer interactions. Good consistency is found between the calculated results and experimental data for the electronic absorption, IR and Raman spectra. The solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model, and the results are in good agreement with experimental measurements. The calculations reveal that incorporation of substituents (amino, nitro and methoxy) has a strong influence on the structure and spectroscopic properties of the molecule, and the effect of electron charge transfer was examined by natural bond orbital population analysis.

Related Literature

B3@Si12+: strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters

Hung Tan Pham, Thi Tuyet Mai Dang, Long Van Duong

2018-02-19 Paper

DOI: 10.1039/C8CP00380G

Different effects of water molecules on CO oxidation with different reaction mechanisms

Shan Ping Liu, Ming Zhao, Guo En Sun, Wang Gao, Qing Jiang

2018-02-22 Paper

DOI: 10.1039/C8CP00035B

Non-covalent interactions for carbonaceous materials: impacts of doping, curving and their combination

Chang Zhu, Qian Wang, Jiena Yun, Qiaoli Hu, Gang Yang

2018-08-03 Paper

DOI: 10.1039/C8CP02286K

On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size

Leonardo A. Cunha, Luiz F. A. Ferrão, Francisco B. C. Machado, Max Pinheiro, Jr

2018-07-12 Paper

DOI: 10.1039/C8CP03286F

Influence of interface inhomogeneity on the electrical transport mechanism of CdSe nanowire/Au Schottky junctions

Weifeng Jin, Xiaojing Mu, Kun Zhang, Zhengguo Shang

2018-07-19 Paper

DOI: 10.1039/C8CP02859A

Complexes of gold and imidazole formed in helium nanodroplets

Marcelo Goulart, Lorenz Kranabetter, Martin Kuhn, Paul Martini, Paul Scheier

2018-02-27 Paper

DOI: 10.1039/C8CP00486B

Singlet and triplet energy transfer dynamics in self-assembled axial porphyrin–anthracene complexes: towards supra-molecular structures for photon upconversion

Victor Gray, Betül Küçüköz, Fredrik Edhborg, Maria Abrahamsson, Kasper Moth-Poulsen, Bo Albinsson

2018-02-12 Paper

DOI: 10.1039/C8CP00884A

Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approach

Almudena Notario-Estévez, Piotr Kozłowski, Oliver Linnenberg, Xavier López, Kirill Yu. Monakhov

2018-06-08 Paper

DOI: 10.1039/C8CP02669F

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.