Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study
This study aims to investigate a novel method by using nucleus independent chemical shifts or S-NICS method of cyclo-dextrin. Monajjemi et.al (2008 a, 2015) has exhibited this novel method which so called “S-NICS” a few years ago. This program is arranged to calculate the aromaticities in some non-b...
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| Format: | Article |
| Language: | English |
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Universidad del Zulia
2020-03-01
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| Series: | Revista de la Universidad del Zulia |
| Subjects: | |
| Online Access: | https://produccioncientificaluz.org/index.php/rluz/article/view/31440 |
| _version_ | 1811163572813692928 |
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| author | Hediyeh Sadat Ghazimokri Majid Monajjemi Hossein Aghaie |
| author_facet | Hediyeh Sadat Ghazimokri Majid Monajjemi Hossein Aghaie |
| author_sort | Hediyeh Sadat Ghazimokri |
| collection | DOAJ |
| description | This study aims to investigate a novel method by using nucleus independent chemical shifts or S-NICS method of cyclo-dextrin. Monajjemi et.al (2008 a, 2015) has exhibited this novel method which so called “S-NICS” a few years ago. This program is arranged to calculate the aromaticities in some non-benzene rings. As the asymmetry (η) and skew (κ) parameters are fluctuated in a short and are alternative in lengthy distances, the S-NICS is a certain criterion for estimating the aromaticity. By generation of pseudo-random numbers in a Monte Carlo calculation which distributed in different function, the maximum abundant of skew and asymmetry parameters have been calculated for (η∗), (κ∗), and lastly the modified isotropy ( ) has been calculated for α-Cyclodextrin as an electromagnetic criterion. The results revealed that positive S-NICS and NICS values for α-Cyclodextrin indicate anti-aromaticity. It was observed from the values of (η∗), (κ∗) based on our calculations for α-Cyclodextrin is negatives which are depending on the distances to the center of those rings. At last, by this work it has been presented a schematic diagram of S-NICS for post-ab-initio calculations. |
| first_indexed | 2024-04-10T15:07:28Z |
| format | Article |
| id | doaj.art-6d6164227a4846e0bc9ad217a1c4806c |
| institution | Directory Open Access Journal |
| issn | 2665-0428 |
| language | English |
| last_indexed | 2024-04-10T15:07:28Z |
| publishDate | 2020-03-01 |
| publisher | Universidad del Zulia |
| record_format | Article |
| series | Revista de la Universidad del Zulia |
| spelling | doaj.art-6d6164227a4846e0bc9ad217a1c4806c2023-02-14T22:10:10ZengUniversidad del ZuliaRevista de la Universidad del Zulia2665-04282020-03-01112998113https://doi.org/10.46925/rdluz.29.07Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) studyHediyeh Sadat Ghazimokri0Majid Monajjemi1Hossein Aghaie2Universidad del ZuliaDepartment of Chemical Engineering, Central Tehran Branch, Islamic Azad UniversityDepartment of Chemistry, Science and Research Branch, Islamic Azad UniversityThis study aims to investigate a novel method by using nucleus independent chemical shifts or S-NICS method of cyclo-dextrin. Monajjemi et.al (2008 a, 2015) has exhibited this novel method which so called “S-NICS” a few years ago. This program is arranged to calculate the aromaticities in some non-benzene rings. As the asymmetry (η) and skew (κ) parameters are fluctuated in a short and are alternative in lengthy distances, the S-NICS is a certain criterion for estimating the aromaticity. By generation of pseudo-random numbers in a Monte Carlo calculation which distributed in different function, the maximum abundant of skew and asymmetry parameters have been calculated for (η∗), (κ∗), and lastly the modified isotropy ( ) has been calculated for α-Cyclodextrin as an electromagnetic criterion. The results revealed that positive S-NICS and NICS values for α-Cyclodextrin indicate anti-aromaticity. It was observed from the values of (η∗), (κ∗) based on our calculations for α-Cyclodextrin is negatives which are depending on the distances to the center of those rings. At last, by this work it has been presented a schematic diagram of S-NICS for post-ab-initio calculations.https://produccioncientificaluz.org/index.php/rluz/article/view/31440independent chemical shiftss-nicsaromaticitymonte carloα-cyclodextrin |
| spellingShingle | Hediyeh Sadat Ghazimokri Majid Monajjemi Hossein Aghaie Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study Revista de la Universidad del Zulia independent chemical shifts s-nics aromaticity monte carlo α-cyclodextrin |
| title | Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study |
| title_full | Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study |
| title_fullStr | Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study |
| title_full_unstemmed | Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study |
| title_short | Drug delivery via α-Cyclodextrin: A Statistical-Nucleus Independent Chemical Shifts (S-NICS) study |
| title_sort | drug delivery via α cyclodextrin a statistical nucleus independent chemical shifts s nics study |
| topic | independent chemical shifts s-nics aromaticity monte carlo α-cyclodextrin |
| url | https://produccioncientificaluz.org/index.php/rluz/article/view/31440 |
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