Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis
This study investigates the potential correlation between C—H···Br and N—H···Br hydrogen bonds in CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> over a broad temperature range (50–350 K), using a statistical analysis of molecular dynamics simulations. The analysis f...
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MDPI AG
2025-06-01
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| author | Alejandro Garrote-Márquez Norge Cruz Hernández Eduardo Menéndez-Proupin |
| author_facet | Alejandro Garrote-Márquez Norge Cruz Hernández Eduardo Menéndez-Proupin |
| author_sort | Alejandro Garrote-Márquez |
| collection | DOAJ |
| description | This study investigates the potential correlation between C—H···Br and N—H···Br hydrogen bonds in CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> over a broad temperature range (50–350 K), using a statistical analysis of molecular dynamics simulations. The analysis focused on quantifying the relationship between both hydrogen bond types via Pearson and Spearman correlation coefficients, derived from extensive datasets obtained from simulation trajectories. The results revealed a notable discrepancy between the two coefficients at low temperatures (T ≤ 125 K): While Spearman’s values suggested a strong monotonic correlation, Pearson’s values indicated a lack of linear association. Further analysis through data segmentation and block averaging demonstrated that the high Spearman coefficients at low temperatures were not statistically robust. At higher temperatures (T > 125 K), both correlation coefficients consistently exhibited low values, confirming the absence of meaningful correlation. These findings suggest that the formation of C–H···Br and N–H···Br hydrogen bonds occurs independently, with no evidence of cooperative behavior. |
| format | Article |
| id | doaj-art-7abe2bc62c8b4887bc8128d43f251ebf |
| institution | Matheson Library |
| issn | 2673-6497 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Solids |
| spelling | doaj-art-7abe2bc62c8b4887bc8128d43f251ebf2025-06-25T14:27:05ZengMDPI AGSolids2673-64972025-06-01622910.3390/solids6020029Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical AnalysisAlejandro Garrote-Márquez0Norge Cruz Hernández1Eduardo Menéndez-Proupin2Departamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, E-41011 Seville, SpainDepartamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, E-41011 Seville, SpainDepartamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, E-41011 Seville, SpainThis study investigates the potential correlation between C—H···Br and N—H···Br hydrogen bonds in CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> over a broad temperature range (50–350 K), using a statistical analysis of molecular dynamics simulations. The analysis focused on quantifying the relationship between both hydrogen bond types via Pearson and Spearman correlation coefficients, derived from extensive datasets obtained from simulation trajectories. The results revealed a notable discrepancy between the two coefficients at low temperatures (T ≤ 125 K): While Spearman’s values suggested a strong monotonic correlation, Pearson’s values indicated a lack of linear association. Further analysis through data segmentation and block averaging demonstrated that the high Spearman coefficients at low temperatures were not statistically robust. At higher temperatures (T > 125 K), both correlation coefficients consistently exhibited low values, confirming the absence of meaningful correlation. These findings suggest that the formation of C–H···Br and N–H···Br hydrogen bonds occurs independently, with no evidence of cooperative behavior.https://www.mdpi.com/2673-6497/6/2/29hydrogen bondinghalide perovskitesstatistical analysishydrogen bond correlation coefficients |
| spellingShingle | Alejandro Garrote-Márquez Norge Cruz Hernández Eduardo Menéndez-Proupin Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis Solids hydrogen bonding halide perovskites statistical analysis hydrogen bond correlation coefficients |
| title | Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis |
| title_full | Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis |
| title_fullStr | Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis |
| title_full_unstemmed | Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis |
| title_short | Correlation Between C–H∙∙∙Br and N–H∙∙∙Br Hydrogen Bond Formation in Perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>: A Study Based on Statistical Analysis |
| title_sort | correlation between c h∙∙∙br and n h∙∙∙br hydrogen bond formation in perovskite ch sub 3 sub nh sub 3 sub pbbr sub 3 sub a study based on statistical analysis |
| topic | hydrogen bonding halide perovskites statistical analysis hydrogen bond correlation coefficients |
| url | https://www.mdpi.com/2673-6497/6/2/29 |
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