Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications

2021 ◽  
Vol 27 (10) ◽  
Author(s):  
Ghulam Shabir ◽  
Ghulam Hussain ◽  
Aamer Saeed ◽  
Tasawwar Hussain ◽  
Tuncer Hökelek ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Surface Analysis ◽  
Diazonium Salt ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Electrochemical Studies

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (2) ◽  
pp. 146-149
Author(s):  
Zeliha Atioğlu ◽  
S. Bindya ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
The One

In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H...π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br...H and F...H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl...H/H...Cl (20.8%), followed by C...H/H...C (31.1%), H...H (21.7%), Br...H/H...Br (14.2%), F...H/H...F (9.8%), O...H/H...O (9.7%).

scholarly journals Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile

2021 ◽  
Vol 77 (5) ◽  
pp. 516-521
Author(s):  
Farid N. Naghiyev ◽  
Tatiana A. Tereshina ◽  
Victor N. Khrustalev ◽  
Mehmet Akkurt ◽  
Rovnag M. Rzayev ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C ◽  
Dihydropyridine Ring

In the molecular structure of the title compound, C16H13Cl2N5, the 1,4-dihydropyridine ring of the 1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, intermolecular N—H...N and C—H...N hydrogen bonds form molecular sheets parallel to the (110) and (\overline{1}10) planes, crossing each other. Adjacent molecules are further linked by C—H...π interactions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N...H/H...N (28.4%), H...H (24.5%), C...H/H...C (21.4%) and Cl...H/H...Cl (16.1%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-3-(4-chloro-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (7) ◽  
pp. 942-945
Author(s):  
Sevim Türktekin Çelikesir ◽  
S. N. Sheshadri ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar ◽  
M. K. Veeraiah
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carbonyl Group ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Ring Motif

The molecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluorophenyl ring and a 3,4-dimethoxyphenyl ring linked via a prop-2-en-1-one spacer. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluorophenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, molecules are linked via pairs of C—H...O interactions with an R 2 2(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10\overline{1}] by a C—H...π interaction. The intermolecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H...H (25.0%), followed by C...H/H...C (20.6%), O...H/H...O (15.6%), Cl...H/H...Cl (10.7%), F...H/H...F (10.4%), F...C/C...F (7.2%) and C...C (3.0%).

scholarly journals Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (1) ◽  
pp. 53-57
Author(s):  
Qin Ai Wong ◽  
Tze Shyang Chia ◽  
Huey Chong Kwong ◽  
C. S. Chidan Kumar ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Chalcone Derivative ◽  
Centroid Distance

The molecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the molecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, molecules are connected by pairs of weak intermolecular C—H...O hydrogen bonds into inversion dimers. The dimers are further linked by another C—H...O hydrogen bond and a C—H...F hydrogen bond into sheets parallel to (104). π–π interactions occur between the sheets, with a centroid–centroid distance of 3.8860 (11) Å. Hirshfeld surface analysis was used to investigate and quantify the intermolecular interactions.

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