THEORETICAL STUDY OF MOLECULAR INTERACTIONS OF PARA-SUBSTITUTED BENZENE DERIVATIVES WITH HYDROGEN CYANIDE

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.

KHANMOHAMMADI AZADEH

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

Journal Paper

Paper Information

Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2017 | Volume:36 | Issue:2 Page(s): 21-33

Download Full-Text

Persian Verion

View:

1,014

Download:

Cites:

Information Journal Paper

Title

THEORETICAL STUDY OF MOLECULAR INTERACTIONS OF PARA-SUBSTITUTED BENZENE DERIVATIVES WITH HYDROGEN CYANIDE

Author(s)

KHANMOHAMMADI AZADEH | Issue Writer Certificate

Keywords

INTERMOLECULAR INTERACTION ENERGYQ1

DFT STUDYQ1

QTAIMQ2

NBOQ2

NMRQ2

Abstract

In this study, the effects of non-covalent interactions are considered where the hydrogen cyanide act as a proton donor and different π-systems such as para-substituted (H, F, Cl, OH, SH, CH3, and NH2) benzene derivatives act as a proton acceptor. The complexes are optimized by the B3LYP method using 6-311++G** basis set. The INTERMOLECULAR INTERACTION ENERGY is determined at the same level with BSSE corrections. In addition to geometrical parameters and binding energies, topological properties of electron charge density are calculated by atoms in molecules (QTAIM) method. Furthermore, the Natural Bond Orbital (NBO) analysis is applied to get a more precise insight into the nature of these interactions. Several correlations between topological, geometrical and energetic parameters are found. Finally, the effects of interactions on NMR data have been used to more investigation of the studied compounds.

Cites

No record.

References

STRONG ORBITAL INTERACTION IN A WEAK CH-Π HYDROGEN BONDING SYSTEM

Cite

APA: Copy

KHANMOHAMMADI, AZADEH. (2017). THEORETICAL STUDY OF MOLECULAR INTERACTIONS OF PARA-SUBSTITUTED BENZENE DERIVATIVES WITH HYDROGEN CYANIDE. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 36(2 ), 21-33. SID. https://sid.ir/paper/26388/en

Vancouver: Copy

KHANMOHAMMADI AZADEH. THEORETICAL STUDY OF MOLECULAR INTERACTIONS OF PARA-SUBSTITUTED BENZENE DERIVATIVES WITH HYDROGEN CYANIDE. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2017;36(2 ):21-33. Available from: https://sid.ir/paper/26388/en

IEEE: Copy

AZADEH KHANMOHAMMADI, “THEORETICAL STUDY OF MOLECULAR INTERACTIONS OF PARA-SUBSTITUTED BENZENE DERIVATIVES WITH HYDROGEN CYANIDE,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 36, no. 2 , pp. 21–33, 2017, [Online]. Available: https://sid.ir/paper/26388/en

Related Journal Papers