An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors
Abstract An analysis method with the name of the Projection of Orbital Coefficient Vector (POCV) has been proposed for predicting π electronic properties, aromaticity, and the directional reactivity of molecules including reactivity vectors. This approach significantly differs from previous computat...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-58281-9 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850063863945363456 |
|---|---|
| author | Xiaofei Shi Jinshuai Song Donghui Wei |
| author_facet | Xiaofei Shi Jinshuai Song Donghui Wei |
| author_sort | Xiaofei Shi |
| collection | DOAJ |
| description | Abstract An analysis method with the name of the Projection of Orbital Coefficient Vector (POCV) has been proposed for predicting π electronic properties, aromaticity, and the directional reactivity of molecules including reactivity vectors. This approach significantly differs from previous computational methods by explicitly accounting for orbital overlap directions. Using the POCV method, accurate predictions of π electron properties and directional reactivity indices have been successfully demonstrated across various unsaturated molecules. To illustrate the advantages of POCV over conventional methods, we present several case studies involving the computation of π electron properties and reactivity vectors for diverse molecular systems, including non-planar axially chiral molecules, nucleophilic and electrophilic carbenes, and linear conjugated molecules. Here we show, the POCV method enables accurate prediction of chemical reaction sites with multiple orbital overlap directions, and facilitates the calculations of π electron properties. |
| format | Article |
| id | doaj-art-2c23cb8a15b645baa7d02270738aa6d8 |
| institution | DOAJ |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-2c23cb8a15b645baa7d02270738aa6d82025-08-20T02:49:27ZengNature PortfolioNature Communications2041-17232025-03-0116111010.1038/s41467-025-58281-9An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectorsXiaofei Shi0Jinshuai Song1Donghui Wei2College of Chemistry, and Pingyuan Laboratory, Zhengzhou UniversityCollege of Chemistry, and Pingyuan Laboratory, Zhengzhou UniversityCollege of Chemistry, and Pingyuan Laboratory, Zhengzhou UniversityAbstract An analysis method with the name of the Projection of Orbital Coefficient Vector (POCV) has been proposed for predicting π electronic properties, aromaticity, and the directional reactivity of molecules including reactivity vectors. This approach significantly differs from previous computational methods by explicitly accounting for orbital overlap directions. Using the POCV method, accurate predictions of π electron properties and directional reactivity indices have been successfully demonstrated across various unsaturated molecules. To illustrate the advantages of POCV over conventional methods, we present several case studies involving the computation of π electron properties and reactivity vectors for diverse molecular systems, including non-planar axially chiral molecules, nucleophilic and electrophilic carbenes, and linear conjugated molecules. Here we show, the POCV method enables accurate prediction of chemical reaction sites with multiple orbital overlap directions, and facilitates the calculations of π electron properties.https://doi.org/10.1038/s41467-025-58281-9 |
| spellingShingle | Xiaofei Shi Jinshuai Song Donghui Wei An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors Nature Communications |
| title | An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| title_full | An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| title_fullStr | An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| title_full_unstemmed | An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| title_short | An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| title_sort | analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors |
| url | https://doi.org/10.1038/s41467-025-58281-9 |
| work_keys_str_mv | AT xiaofeishi ananalysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors AT jinshuaisong ananalysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors AT donghuiwei ananalysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors AT xiaofeishi analysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors AT jinshuaisong analysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors AT donghuiwei analysismethodincludingorbitaloverlapdirectionsforpredictingpelectronpropertiesandreactivityvectors |