J. Tracy , S. Gnanam , M. Thirunavukkarasu , C. Esther Jeyanthi , S. Muthu , J. Gajendiran , G. Thennarasu , R. Siddheswaran , P. Prabakaran , Jamal M. Khaled
{"title":"应用计算技术研究甘氨酸戊二酸的非共价相互作用、晶体结构单体和二聚体的氢键性质以及拓扑学原理","authors":"J. Tracy , S. Gnanam , M. Thirunavukkarasu , C. Esther Jeyanthi , S. Muthu , J. Gajendiran , G. Thennarasu , R. Siddheswaran , P. Prabakaran , Jamal M. Khaled","doi":"10.1016/j.jics.2024.101374","DOIUrl":null,"url":null,"abstract":"<div><div>This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH<sub>2</sub> functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability (<span><math><mrow><mrow><mo>⟨</mo><mi>β</mi><mo>⟩</mo></mrow><mo>=</mo></mrow></math></span> 1.3618 × 10<sup>−30</sup> e.s.u.) indicating promising nonlinear optical properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101374"},"PeriodicalIF":3.2000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid\",\"authors\":\"J. Tracy , S. Gnanam , M. Thirunavukkarasu , C. Esther Jeyanthi , S. Muthu , J. Gajendiran , G. Thennarasu , R. Siddheswaran , P. Prabakaran , Jamal M. Khaled\",\"doi\":\"10.1016/j.jics.2024.101374\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH<sub>2</sub> functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability (<span><math><mrow><mrow><mo>⟨</mo><mi>β</mi><mo>⟩</mo></mrow><mo>=</mo></mrow></math></span> 1.3618 × 10<sup>−30</sup> e.s.u.) indicating promising nonlinear optical properties.</div></div>\",\"PeriodicalId\":17276,\"journal\":{\"name\":\"Journal of the Indian Chemical Society\",\"volume\":\"101 11\",\"pages\":\"Article 101374\"},\"PeriodicalIF\":3.2000,\"publicationDate\":\"2024-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Indian Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0019452224002541\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Indian Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0019452224002541","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid
This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH2 functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability ( 1.3618 × 10−30 e.s.u.) indicating promising nonlinear optical properties.
期刊介绍:
The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.