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פותח על ידי קלירמאש פתרונות בע"מ -
Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)- 3,3-bis(methylthio)prop-2-en-1-one
Year:
2020
Authors :
אניל, סגהלי מנג'גוודה
;
.
Volume :
235
Co-Authors:

Madan Kumar, S., IOE, Vijnana Bhavana, University of Mysore, Mysore, 570006, India;
Hemraju, B.C., Malnad College of Engineering, Hassan, India;
Manjunatha, N.K., Department of Basic Science, Sri Venkateshwara College of Engineering, Bengaluru, 562157, India, Visvesvaraya Technological University, Belagavi, Karnataka, India;
Swamy, M.T., Department of Chemistry, Sambhram Institute of Technology, Bengaluru, 560097, India, Visvesvaraya Technological University, Belagavi, Karnataka, India;
Lokanath, N.K., Department of Studies in Physics, University of Mysore, Mysore, India;
Al-Ghorbani, M., Department of Chemistry, Thamar University, Dhamar, Yemen;
Al-Zaqri, N., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia, Department of Chemistry, College of Science, Ibb University, P.O. Box 70270, Ibb, Yemen;
Alsalme, A., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.

Facilitators :
From page:
85
To page:
93
(
Total pages:
9
)
Abstract:

The title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, 1H NMR, 13C NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P 21/c) with cell parameters a = 17.0132(9) Å, b = 8.6521(4) Å, c = 8.2815(7) Å, β = 95.512(6) ° and Z = 4. Intermolecular hydrogen bonds/interactions of the type C · · · H · · · O, C–H · · · S, C–H · · · Cg and C–Cl · · · Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces [curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S · · · S chalocogen bonds are involved in crystal packing in addition to the C11–H11 · · · O1, C10–H10B · · · O1, two C10–H10 · · · S1, C4–H11 · · · Cg1 and C1–Cl1 · · · Cg1 interactions.

Note:
Related Files :
Chalcones
Crystal structure
dielectric studies
enrichment ratio
Intermolecular interactions
עוד תגיות
תוכן קשור
More details
DOI :
10.1515/zkri-2019-0065
Article number:
0
Affiliations:
Database:
סקופוס
Publication Type:
מאמר
;
.
Language:
אנגלית
Editors' remarks:
ID:
46395
Last updated date:
02/03/2022 17:27
Creation date:
03/03/2020 12:43
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Scientific Publication
Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)- 3,3-bis(methylthio)prop-2-en-1-one
235

Madan Kumar, S., IOE, Vijnana Bhavana, University of Mysore, Mysore, 570006, India;
Hemraju, B.C., Malnad College of Engineering, Hassan, India;
Manjunatha, N.K., Department of Basic Science, Sri Venkateshwara College of Engineering, Bengaluru, 562157, India, Visvesvaraya Technological University, Belagavi, Karnataka, India;
Swamy, M.T., Department of Chemistry, Sambhram Institute of Technology, Bengaluru, 560097, India, Visvesvaraya Technological University, Belagavi, Karnataka, India;
Lokanath, N.K., Department of Studies in Physics, University of Mysore, Mysore, India;
Al-Ghorbani, M., Department of Chemistry, Thamar University, Dhamar, Yemen;
Al-Zaqri, N., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia, Department of Chemistry, College of Science, Ibb University, P.O. Box 70270, Ibb, Yemen;
Alsalme, A., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.

Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)- 3,3-bis(methylthio)prop-2-en-1-one

The title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, 1H NMR, 13C NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P 21/c) with cell parameters a = 17.0132(9) Å, b = 8.6521(4) Å, c = 8.2815(7) Å, β = 95.512(6) ° and Z = 4. Intermolecular hydrogen bonds/interactions of the type C · · · H · · · O, C–H · · · S, C–H · · · Cg and C–Cl · · · Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces [curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S · · · S chalocogen bonds are involved in crystal packing in addition to the C11–H11 · · · O1, C10–H10B · · · O1, two C10–H10 · · · S1, C4–H11 · · · Cg1 and C1–Cl1 · · · Cg1 interactions.

Scientific Publication
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