Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study.
ab initio calculations
aromatic silanes
silicon tetrel bonding interactions
substituent effects
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
05 Mar 2023
05 Mar 2023
Historique:
received:
17
02
2023
revised:
02
03
2023
accepted:
03
03
2023
entrez:
11
3
2023
pubmed:
12
3
2023
medline:
12
3
2023
Statut:
epublish
Résumé
In this manuscript substituent effects in several silicon tetrel bonding (TtB) complexes were investigated at the RI-MP2/def2-TZVP level of theory. Particularly, we have analysed how the interaction energy is influenced by the electronic nature of the substituent in both donor and acceptor moieties. To achieve that, several tetrafluorophenyl silane derivatives have been substituted at the meta and para positions by several electron donating and electron withdrawing groups (EDG and EWG, respectively), such as -NH
Identifiants
pubmed: 36903636
pii: molecules28052385
doi: 10.3390/molecules28052385
pmc: PMC10004842
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : MICIU/AEI
ID : PID2020-115637GB-I00
Références
J Am Chem Soc. 2019 Mar 6;141(9):4119-4129
pubmed: 30730716
J Phys Chem A. 2017 Jul 20;121(28):5371-5376
pubmed: 28665599
Dalton Trans. 2015 Oct 7;44(37):16256-65
pubmed: 26205678
Chem Rec. 2016 Feb;16(1):473-87
pubmed: 26814022
J Mol Model. 2011 Sep;17(9):2151-7
pubmed: 20872032
Dalton Trans. 2019 Aug 14;48(30):11208-11216
pubmed: 31241088
Science. 2021 Nov 12;374(6569):863-867
pubmed: 34762455
Angew Chem Int Ed Engl. 2018 Dec 10;57(50):16496-16500
pubmed: 30347500
Molecules. 2018 Oct 25;23(11):
pubmed: 30366391
Chem Sci. 2020 May 7;11(20):5289-5293
pubmed: 34122986
Molecules. 2021 Nov 29;26(23):
pubmed: 34885810
Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305
pubmed: 16240044
Angew Chem Int Ed Engl. 2013 Nov 18;52(47):12317-21
pubmed: 24123575
Phys Chem Chem Phys. 2017 Dec 13;19(48):32166-32178
pubmed: 29199313
Chemphyschem. 2015 Aug 24;16(12):2496-517
pubmed: 26118675
Phys Chem Chem Phys. 2017 Feb 15;19(7):5550-5559
pubmed: 28165072
J Chem Theory Comput. 2011 Mar 8;7(3):625-632
pubmed: 21516178
Chemistry. 2011 May 23;17(22):6034-8
pubmed: 21503980
Dalton Trans. 2014 Jun 7;43(21):8007-15
pubmed: 24715108
J Phys Chem A. 2018 Mar 8;122(9):2550-2562
pubmed: 29466007
Phys Chem Chem Phys. 2013 Sep 14;15(34):14377-83
pubmed: 23896956
J Chem Theory Comput. 2013 Nov 12;9(11):5201-10
pubmed: 26583427
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9
pubmed: 27048719
Angew Chem Int Ed Engl. 2019 Oct 28;58(44):15752-15756
pubmed: 31539191
J Mol Model. 2009 Jun;15(6):723-9
pubmed: 19082643
J Mol Model. 2012 Feb;18(2):541-8
pubmed: 21541742
Phys Chem Chem Phys. 2011 Dec 7;13(45):20371-9
pubmed: 21993568
J Am Chem Soc. 2017 Oct 25;139(42):15160-15167
pubmed: 28985065
Angew Chem Int Ed Engl. 2018 Dec 21;57(52):17259-17264
pubmed: 30480857
Phys Chem Chem Phys. 2020 Apr 29;22(16):8988-8997
pubmed: 32293624
Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):389-97
pubmed: 12037360
Nat Commun. 2017 Feb 21;8:14522
pubmed: 28220788
Phys Chem Chem Phys. 2013 Jul 21;15(27):11178-89
pubmed: 23450152
Angew Chem Int Ed Engl. 2019 Nov 18;58(47):16923-16927
pubmed: 31535789