Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex
Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)<sub>2</sub>[Co<sup>II</sup>(NCS)<sub>4</sub&g...
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| Format: | Article |
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MDPI AG
2023-11-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/11/1598 |
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| author | Essam A. Ali Rim Bechaieb Rashad Al-Salahi Ahmed S. M. Al-Janabi Mohamed W. Attwa Gamal A. E. Mostafa |
| author_facet | Essam A. Ali Rim Bechaieb Rashad Al-Salahi Ahmed S. M. Al-Janabi Mohamed W. Attwa Gamal A. E. Mostafa |
| author_sort | Essam A. Ali |
| collection | DOAJ |
| description | Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)<sub>2</sub>[Co<sup>II</sup>(NCS)<sub>4</sub>], (1), where TPT is triphenyl tetrazolium. The study combines experimental and theoretical approaches to elucidate the 3D framework of the crystal structure, characterized by hydrogen-bonded interactions between (TPT)<sup>+</sup> cations and [Co(NCS)<sub>4</sub>]<sup>2−</sup> anions. Hirshfeld surface analysis, along with associated two-dimensional fingerprints, is employed to comprehensively investigate and quantify intermolecular interactions within the structure. The enrichment ratio is calculated for non-covalent contacts, providing insight into their propensity to influence crystal packing interactions. Void analysis is conducted to predict the mechanical behavior of the compound. Utilizing Bravais-Friedel, Donnay-Harker (BFDH), and growth morphology (GM) techniques, the external morphology of (TPT)<sub>2</sub>[Co<sup>II</sup>(NCS)<sub>4</sub>] is predicted. Experimental observations align well with BFDH predictions, with slight deviations from the GM model. Quantum computational calculations of the synthesized compounds is performed in the ground state using the DFT/UB3LYP level of theory. These calculations assess the molecule’s stability and chemical reactivity, including the computation of the HOMO-LUMO energy difference and other chemical descriptors. The study provides a comprehensive exploration of the newly synthesized polymorph, shedding light on its crystal structure, intermolecular interactions, mechanical behavior, and external morphology, supported by both experimental and computational analyses. |
| first_indexed | 2024-03-09T16:54:49Z |
| format | Article |
| id | doaj.art-7e16f36a622b434e8d76d602ddd4c85d |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T16:54:49Z |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-7e16f36a622b434e8d76d602ddd4c85d2023-11-24T14:36:56ZengMDPI AGCrystals2073-43522023-11-011311159810.3390/cryst13111598Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate ComplexEssam A. Ali0Rim Bechaieb1Rashad Al-Salahi2Ahmed S. M. Al-Janabi3Mohamed W. Attwa4Gamal A. E. Mostafa5Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaLaboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, F-75005 Paris, FranceDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, College of Science, Tikrit University, Tikrit 34001, IraqDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaPolymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)<sub>2</sub>[Co<sup>II</sup>(NCS)<sub>4</sub>], (1), where TPT is triphenyl tetrazolium. The study combines experimental and theoretical approaches to elucidate the 3D framework of the crystal structure, characterized by hydrogen-bonded interactions between (TPT)<sup>+</sup> cations and [Co(NCS)<sub>4</sub>]<sup>2−</sup> anions. Hirshfeld surface analysis, along with associated two-dimensional fingerprints, is employed to comprehensively investigate and quantify intermolecular interactions within the structure. The enrichment ratio is calculated for non-covalent contacts, providing insight into their propensity to influence crystal packing interactions. Void analysis is conducted to predict the mechanical behavior of the compound. Utilizing Bravais-Friedel, Donnay-Harker (BFDH), and growth morphology (GM) techniques, the external morphology of (TPT)<sub>2</sub>[Co<sup>II</sup>(NCS)<sub>4</sub>] is predicted. Experimental observations align well with BFDH predictions, with slight deviations from the GM model. Quantum computational calculations of the synthesized compounds is performed in the ground state using the DFT/UB3LYP level of theory. These calculations assess the molecule’s stability and chemical reactivity, including the computation of the HOMO-LUMO energy difference and other chemical descriptors. The study provides a comprehensive exploration of the newly synthesized polymorph, shedding light on its crystal structure, intermolecular interactions, mechanical behavior, and external morphology, supported by both experimental and computational analyses.https://www.mdpi.com/2073-4352/13/11/1598supramolecular structurecrystal structureHirshfeld surface analysisvoid analysismorphologiesDFT calculations |
| spellingShingle | Essam A. Ali Rim Bechaieb Rashad Al-Salahi Ahmed S. M. Al-Janabi Mohamed W. Attwa Gamal A. E. Mostafa Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex Crystals supramolecular structure crystal structure Hirshfeld surface analysis void analysis morphologies DFT calculations |
| title | Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex |
| title_full | Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex |
| title_fullStr | Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex |
| title_full_unstemmed | Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex |
| title_short | Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex |
| title_sort | supramolecular structure hirshfeld surface analysis morphological study and dft calculations of the triphenyltetrazolium cobalt thiocyanate complex |
| topic | supramolecular structure crystal structure Hirshfeld surface analysis void analysis morphologies DFT calculations |
| url | https://www.mdpi.com/2073-4352/13/11/1598 |
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