MOLECULAR AND COMPUTATIONAL STRUCTURE CHARACTERIZATIONS OF (E) -2-ETHOXY-6- [(4-FLUOROPHENYLIMINO) METHYL] PHENOL

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.

ALBAYRAK C.; KOSAR B.; ODABASOGLU M.; BUYUKGUNGOR O.

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

Journal Paper

Paper Information

Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2011 | Volume:8 | Issue:3 Page(s): 674-686

Download Full-Text

View:

290

Download:

126

Cites:

Information Journal Paper

Title

MOLECULAR AND COMPUTATIONAL STRUCTURE CHARACTERIZATIONS OF (E) -2-ETHOXY-6- [(4-FLUOROPHENYLIMINO) METHYL] PHENOL

Author(s)

ALBAYRAK C. | KOSAR B. | ODABASOGLU M. | BUYUKGUNGOR O. | Issue Writer Certificate

Keywords

SCHIFF BASE

X-RAY ANALYSIS

IR AND UV-VIS SPECTROSCOPY

DFT

TD-DFT

Abstract

The (E)-2-ethoxy-6-[(4-fluorophenylimino) methyl] phenol compound was synthesized and characterized by X-ray Diffraction, IR and Electronic spectroscopy. X-Ray and IR results showed that the title compound preferred the enol form in solid state. UVVis absorption spectra of the title compound were recorded in different solvents. The results showed that the molecule existed only in enol form even in the solvent media. Electronic structure and spectroscopic properties of the title compound were investigated from calculative point of view. The gas phase geometry optimization was obtained based on X-ray geometry by DFT method with B3LYP applying 6-311G (d, p) basis set. Geometry optimizations in the solvent media were obtained with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from the optimized geometry were made in both gas and solution phase to measure the excitation energies of enol and keto tautomers. Vibrational frequency and natural bond orbital analysis (NBO) were performed and the thermodynamic properties of the title compound were obtained at the optimized geometry with the same level of theory.

Cites

No record.

References

No record.

Cite

APA: Copy

ALBAYRAK, C., KOSAR, B., ODABASOGLU, M., & BUYUKGUNGOR, O.. (2011). MOLECULAR AND COMPUTATIONAL STRUCTURE CHARACTERIZATIONS OF (E) -2-ETHOXY-6- [(4-FLUOROPHENYLIMINO) METHYL] PHENOL. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 8(3), 674-686. SID. https://sid.ir/paper/282601/en

Vancouver: Copy

ALBAYRAK C., KOSAR B., ODABASOGLU M., BUYUKGUNGOR O.. MOLECULAR AND COMPUTATIONAL STRUCTURE CHARACTERIZATIONS OF (E) -2-ETHOXY-6- [(4-FLUOROPHENYLIMINO) METHYL] PHENOL. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2011;8(3):674-686. Available from: https://sid.ir/paper/282601/en

IEEE: Copy

C. ALBAYRAK, B. KOSAR, M. ODABASOGLU, and O. BUYUKGUNGOR, “MOLECULAR AND COMPUTATIONAL STRUCTURE CHARACTERIZATIONS OF (E) -2-ETHOXY-6- [(4-FLUOROPHENYLIMINO) METHYL] PHENOL,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 8, no. 3, pp. 674–686, 2011, [Online]. Available: https://sid.ir/paper/282601/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops