FOX -7: GEOMETRY, MOLECULAR STRUCTURE AND CHEMICAL BOND

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

NAJAFPOUR J.; ZOHARI N.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: JOURNAL OF ENERGETIC MATERIALS Year:2009 | Volume:3 | Issue:2 Page(s): 73-81

Download Full-Text

Persian Verion

View:

2,219

Download:

Cites:

Information Journal Paper

Title

FOX -7: GEOMETRY, MOLECULAR STRUCTURE AND CHEMICAL BOND

Author(s)

NAJAFPOUR J. | ZOHARI N. | Issue Writer Certificate

Keywords

FOX-7Q4

QTAIMQ3

MOLECULAR STRUCTUREQ4

VIBRATIOUAL NORMAL MODEQ4

BOND CRITICAL POINTQ4

RESONANCEQ4

Abstract

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-p VDZ basis set have been used to obtain optimized geometries and Rho functions (electron density distributions). Via fundamental physical theorems implemented in Quantum Theory of Atoms in Molecules (QTAIM), the structures, the physical nature of chemical bonds and all BOND CRITICAL POINTs (BCPs) properties have been determined for cited species at the mentioned theoretical levels. In the present study, existence of intra-molecular hydrogen bonding and RESONANCE due to "electron-withdrawing" nitro groups and "electron donating" amine groups in ethene backbone is shown with AIM analysis and the RESONANCE structures of FOX-7 are obtained.In addition, the calculated wave numbers of vibration normal modes (in gas phase) are compared with experimental IR spectrum of FOX-7.

Cites

No record.

References

No record.

Cite

APA: Copy

NAJAFPOUR, J., & ZOHARI, N.. (2009). FOX -7: GEOMETRY, MOLECULAR STRUCTURE AND CHEMICAL BOND. JOURNAL OF ENERGETIC MATERIALS, 3(2), 73-81. SID. https://sid.ir/paper/115414/en

Vancouver: Copy

NAJAFPOUR J., ZOHARI N.. FOX -7: GEOMETRY, MOLECULAR STRUCTURE AND CHEMICAL BOND. JOURNAL OF ENERGETIC MATERIALS[Internet]. 2009;3(2):73-81. Available from: https://sid.ir/paper/115414/en

IEEE: Copy

J. NAJAFPOUR, and N. ZOHARI, “FOX -7: GEOMETRY, MOLECULAR STRUCTURE AND CHEMICAL BOND,” JOURNAL OF ENERGETIC MATERIALS, vol. 3, no. 2, pp. 73–81, 2009, [Online]. Available: https://sid.ir/paper/115414/en

Related Journal Papers