Skip to main content
User Image

Dr. Monirah A. Al-shaikh

Associate Professor

Associate Professor

كلية العلوم
Office No. 240 Third Floor Building No. 5 Science Building King Saud University
publication
Journal Article
2021

Interplay of weak intermolecular interactions in two Schiff's bases with organic fluorine derived from 5-nitrothiophene-2-carboxaldehyde: Crystal structures, DFT calculation and in vitro evaluation of bioactivities

Crystal structures of two newly synthesized Schiff’s bases with organic fluorine {systematic name: ( E )- N -(4-Fluorophenyl)-1-(5-nitrothiophen-2-yl)methanimine ( 1 ) and ( E )- N -(2-trifluorophenyl)-1- (5-nitrothiophen-2-yl)methanimine ( 2 )} are reported. In this contribution, we performed a qualitative analysis of intermolecular interactions using the Hirshfeld surface and 2D-fingerprint plots to understand the effect of -F and –CF 3 substituents. Compounds 1 and 2 and their respective isomers, -F in the meta and –CF 3 in para position on the phenyl ring, are analyzed and compared. This analysis suggests that three C–H •••O, one C–H •••F and a short S1 •••C4 interactions found to be important for stabilization of crystal structure 1 and three C–H •••O, one C–H •••F, one C–F •••πhalogen bond and π•••πinteractions are found to be vital for stabilization of crystal structure 2 . Further, intermolecular interaction energies of molecular dimers in 1 and 2 are obtained using PIXEL energy analysis. The lattice energies for structures 1, 2 and their isomers are calculated. The energetic analysis suggests that structure 2 is more stable than its para isomer and 1 . Structure 1 and its meta isomer show 1D structural similarity. The quantitative analysis of intermolecular interactions involved in the molecular dimers of 1, 2 and selected dimers of meta isomer of 1 using Bader’s quantum theory of atoms-in-molecules approach. An in vitro evaluation of antimicrobial activities reveals that compounds 1 and 2 exhibit potent and broad spectrum antibacterial activity against selected Gram-positive and Gram-negative bacterial stains.

Publisher Name
Journal of Molecular Structure
Volume Number
1221
Issue Number
8883
Magazine \ Newspaper
Elsevier
Pages
1-14
more of publication
publications

Abstract
Cancer is a broad category of disease that can affect virtually any organ or tissue in the body when abnormal cells grow
uncontrollably, invade surrounding tissue, and/or…

by Seham S. Alterary, Gamal A.E. Mostafa, Haitham Alrabiah, Monirah A. Al-Alshaikh, Maha F. El-Tohamy
2023
Published in:
Journal of Fluorescence
publications

3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-f[4-(2-methyoxyphenyl)piprazin-
1yl]-methylg-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized
and spectroscopic investigations have…

by Aamal A. Al-Mutairi, Y. Shyma Mary, Y. Sheena Mary, Sreejit Soman, Hanan M. Hassan, Monirah A. Al-Alshaikh & Ali A. El-Emam
2022
Published in:
Polycyclic Aromatic Compounds
publications

Nowadays, reverse osmosis is the most widely utilized strategy in membrane technology due to its continuous improvement. Recent studies have highlighted the importance of the surface…

by Seham S. Alterary, Raya M. Alyabes, Ahmed A. Alshahrani, and Monirah A. Al-Alshaikh.
2022
Published in:
Polymers