Saied M Soliman
Articles written in Journal of Chemical Sciences
Volume 127 Issue 9 September 2015 pp 1547-1556
Molecular structure investigation and tautomerism aspects of (𝐸)-3-benzylideneindolin-2-one
Assem Barakat Abdullah Mohammed Al-Majid Mohammad Shahidul Islam M Ali Saied M Soliman Mohammed Rafiq Hussain Siddiqui Hazem A Ghabbour Hoong-Kun Fun
The synthesis and spectral characterization of the (𝐸)-3-benzylideneindolin-2-one is reported. The compound crystallized in the monoclinic system with space group P 21/𝑛 with cell coordinates 𝑎 = 3.9849 (2) Å, 𝑏 = 22.2236 (9) Å, 𝑐 = 12.2501 (5) Å, 𝛽 = 95.0535 (12)° , 𝑉 =1080.64 (8) Å 3 , and 𝑍 = 4. In the crystal, molecules are packed in chains formed via weak intermolecular C13–H13A· · · O1 and N1-H1N1. . .O1 hydrogen bonding. The relative stabilities of the two tautomeric isomers of
Volume 127 Issue 11 November 2015 pp 2039-2050 Articles
Mohammad Shahidul Islam Assem Barakat Abdullah Mohammed Al-Majid Saied M Soliman Hazem A Ghabbour Hoong-Kun Fun
Crystals of 7,11-
Volume 127 Issue 12 December 2015 pp 2137-2149
Saied M Soliman Morsy A M Abu-Youssef Jörg Albering Ayman El-Faham
The new [Co(btmgn)Cl2] complex and the 1,8-bis(tetramethylguanidino)naphthalene (btmgn) ligand were synthesized and characterized. The X-ray single crystal investigation showed distorted tetrahedral geometry around the Co(II) ion. The geometry of the btmgn and [Co(btmgn)Cl2] complex was optimized using the B3LYP/6–311G(d,p) method. The calculated geometric parameters at the optimized structure of the [Co(btmgn)Cl2] complex showed good agreement with our reported X-ray structure. The two tetramethylguanidino groups are in a cis-type position to the naphthalene ring plane both in the free and coordinated btmgn. The large red shift of the 𝜈C=N mode upon coordination indicates the strong ligand–metal interactions. The calculated natural charges using natural bond orbital (NBO) analysis at the two coordinated Cl-atoms are not equivalent. Also the two LP(4)Cl$\rightarrow$LP*(3)Co intramolecular charge transfer interaction energies (E(2)) are 29.00 and 39.17 kcal/mol, respectively. The two Co-Cl bonds are not equivalent where the longer Co-Cl bond has more electronegative chlorine atom than the shorter one. Molecular electrostatic potential (MEP) study of the btmgn ligand showed that the N4 and N7 atoms are the most reactive nucleophilic centers for the coordination with the Co2+ ion. The [Co(btmgn)Cl2] complex has higher polarizability (𝛼0), first hyperpolarizability (𝛽0) and lower energy gap (𝛥E) than the free ligand. The TD-DFT calculations predicted the transition bands at 337.2 nm (f=0.2299, H$\rightarrow$L) and 342.6 nm (f=0.1465, H-2/H$\rightarrow$L) for the btmgn and [Co(btmgn)Cl2], respectively.
Volume 134, 2022
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