{"title":"Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches","authors":"Abdelghani Adda, Ratiba Hadjadj Aoul, Hayat Sediki, Moussa Sehailia, Abdelghani Mohamed Krallafa","doi":"10.1007/s00214-023-03029-1","DOIUrl":"https://doi.org/10.1007/s00214-023-03029-1","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"74 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135537219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-26DOI: 10.1007/s00214-023-03050-4
Marta E. Alberto, Mario Prejanò, Tiziana Marino, Bruna C. De Simone, Marirosa Toscano, Nino Russo
{"title":"Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation","authors":"Marta E. Alberto, Mario Prejanò, Tiziana Marino, Bruna C. De Simone, Marirosa Toscano, Nino Russo","doi":"10.1007/s00214-023-03050-4","DOIUrl":"https://doi.org/10.1007/s00214-023-03050-4","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134960787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-25DOI: 10.1007/s00214-023-03046-0
Yaru Wang, Holger Kruse, Nigel W. Moriarty, Mark P. Waller, Pavel V. Afonine, Malgorzata Biczysko
{"title":"Optimal clustering for quantum refinement of biomolecular structures: Q|R#4","authors":"Yaru Wang, Holger Kruse, Nigel W. Moriarty, Mark P. Waller, Pavel V. Afonine, Malgorzata Biczysko","doi":"10.1007/s00214-023-03046-0","DOIUrl":"https://doi.org/10.1007/s00214-023-03046-0","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135816878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-17DOI: 10.1007/s00214-023-03039-z
Meera Cheviri, Senthilkumar Lakshmipathi
{"title":"Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase","authors":"Meera Cheviri, Senthilkumar Lakshmipathi","doi":"10.1007/s00214-023-03039-z","DOIUrl":"https://doi.org/10.1007/s00214-023-03039-z","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135258099","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-16DOI: 10.1007/s00214-023-03037-1
Thierry Leininger, Florent Xavier Gadéa
{"title":"Game of basis sets pinpointing charge transfer states: example for LiH","authors":"Thierry Leininger, Florent Xavier Gadéa","doi":"10.1007/s00214-023-03037-1","DOIUrl":"https://doi.org/10.1007/s00214-023-03037-1","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135307980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-15DOI: 10.1007/s00214-023-03042-4
Juan J. Villaverde, Pilar Sandín-España, José L. Alonso-Prados, Manuel Alcamí, Al Mokhtar Lamsabhi
Abstract The reaction force profile and the electronic reaction flux concepts were explored for the herbicide alloxydim and some of its derivatives at B3LYP/6-311G(d,p) level of theory. The exploration was achieved by rotating the oxime bond which is the most reactive region of the molecule. The main objective is to understand how the rotation of this bond influences the properties of the molecule and induces an electronic reorganization. The results show that the rotation of the dihedral angle triggers alloxydim to go through three transition states. The first step of the transformation begins by the rupture of the hydrogen bond and is characterized by a pronounced structural reorganization. In the last step of the process the electronic reorganization is more important.
{"title":"Reactivity of alloxydim herbicide: force and reaction electronic flux profiles","authors":"Juan J. Villaverde, Pilar Sandín-España, José L. Alonso-Prados, Manuel Alcamí, Al Mokhtar Lamsabhi","doi":"10.1007/s00214-023-03042-4","DOIUrl":"https://doi.org/10.1007/s00214-023-03042-4","url":null,"abstract":"Abstract The reaction force profile and the electronic reaction flux concepts were explored for the herbicide alloxydim and some of its derivatives at B3LYP/6-311G(d,p) level of theory. The exploration was achieved by rotating the oxime bond which is the most reactive region of the molecule. The main objective is to understand how the rotation of this bond influences the properties of the molecule and induces an electronic reorganization. The results show that the rotation of the dihedral angle triggers alloxydim to go through three transition states. The first step of the transformation begins by the rupture of the hydrogen bond and is characterized by a pronounced structural reorganization. In the last step of the process the electronic reorganization is more important.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135396379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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