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106879

Molecular Modeling Analyses and Vibrational Characteristics for Nitromethane

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Last updated: 22 Jan 2023

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Abstract

Molecular modeling is considered as an effective tool for the evaluation of many physical as well as spectroscopic parameters. In this study semiempirical AM1, PM5, ab initio methods HF and MP2 as well as density functional methods VWN, B88LYP, B88PW91, B3PW91 and B3LYP were used to study nitromethane in its gas phase. The optimized structure, some physical parameters, and vibrational spectrum were calculated and discussed. The calculated optimized structure indicated that nitromethane (NM) belongs to the point group C2V. The obtained data indicated that quantum mixing gives results comparable to both ab initio method in accuracy and semiempirical method in computation time. It is concluded that for a small structure like NM, quantum mixing method provides reliable results in a short computation time. At B3LYP/6-31G(d,p) level, polar solvents showed changes in both HOMO/LUMO band gap energy and molecular electrostatic potential. This is an indication for the stability of NM in different chemical environments.

DOI

10.21608/ejchem.2020.35452.2736

Keywords

Nitromethane, Polar solvents, vibrational spectra, Semiempirical calculations, DFT and MP calculations

Authors

First Name

Hend A.

Last Name

Ezzat

MiddleName

-

Affiliation

Nano Technology Unit, Space Lab, Solar and Space Research Department, National Research Institute of Astronomy and Geophysics (Nano NRIAG), Helwan, Cairo, Egypt

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City

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Orcid

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First Name

Hanan

Last Name

Elhaes

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt.

Email

hanan.elhaes@women.asu.edu.eg

City

-

Orcid

-

First Name

Ahmed

Last Name

Refaat

MiddleName

-

Affiliation

Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt, Synchrotron-Light for Experimental Science and Applications in the Middle East (SESAME), Allan, JORDAN.

Email

ahmed_refaat21@yahoo.com

City

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Orcid

0000-0002-2369-9315

First Name

Mohamed S.

Last Name

Abdel-Aal

MiddleName

-

Affiliation

Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt

Email

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City

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Orcid

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First Name

Medhat A.

Last Name

Ibrahim

MiddleName

-

Affiliation

Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt

Email

medahmed6@yahoo.com

City

-

Orcid

0000-0002-9698-0837

Volume

64

Article Issue

1

Related Issue

19680

Issue Date

2021-01-01

Receive Date

2020-07-12

Publish Date

2021-01-01

Page Start

75

Page End

84

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 1_Pages 75-84.pdf

PDF . 590.4kB

Link

https://ejchem.journals.ekb.eg/article_106879.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=106879

Order

8

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

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Article

Created At

22 Jan 2023