Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations.
density functional theory
density of states
generalized anomeric effect
natural bond orbitals
stereoelectronic interactions
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
22 Jun 2022
22 Jun 2022
Historique:
received:
21
05
2022
revised:
11
06
2022
accepted:
17
06
2022
entrez:
9
7
2022
pubmed:
10
7
2022
medline:
14
7
2022
Statut:
epublish
Résumé
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound
Identifiants
pubmed: 35807257
pii: molecules27134011
doi: 10.3390/molecules27134011
pmc: PMC9268642
pii:
doi:
Substances chimiques
Sulfides
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Références
ACS Omega. 2020 Nov 10;5(46):30176-30188
pubmed: 33251452
Carbohydr Res. 2021 Jul;505:108280
pubmed: 34023127
J Am Chem Soc. 2003 Nov 19;125(46):14014-31
pubmed: 14611238
Chemistry. 2018 Jul 5;24(38):9639-9650
pubmed: 29667258
J Am Chem Soc. 2002 Mar 27;124(12):3175-85
pubmed: 11902907
Chemistry. 2013 Jan 21;19(4):1436-44
pubmed: 23225166
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jun 15;181:153-163
pubmed: 28359904
Phys Chem Chem Phys. 2011 Apr 14;13(14):6610-8
pubmed: 21384026
J Mol Model. 2016 Jun;22(6):142
pubmed: 27240803
J Org Chem. 2018 May 4;83(9):5242-5255
pubmed: 29620891
J Mol Model. 2020 Sep 26;26(10):287
pubmed: 32980919
Chem Commun (Camb). 2021 Jun 15;57(48):5880-5896
pubmed: 34075969
Org Biomol Chem. 2021 Feb 11;19(5):1066-1082
pubmed: 33427840
J Phys Chem A. 2017 Jul 27;121(29):5548-5560
pubmed: 28661674
Chem Sci. 2021 Feb 18;12(12):4526-4535
pubmed: 34163718
J Comput Chem. 2022 May 5;43(12):828-838
pubmed: 35332548
Talanta. 2016 Aug 1;155:289-304
pubmed: 27216686
J King Saud Univ Sci. 2021 Mar;33(2):101334
pubmed: 33432258
J Chem Theory Comput. 2021 Jun 8;17(6):3814-3823
pubmed: 34000809
J Phys Chem A. 2016 Jul 7;120(26):4514-25
pubmed: 27336177
J Org Chem. 2014 Feb 21;79(4):1571-81
pubmed: 24456135
J Am Chem Soc. 2020 Sep 2;142(35):15127-15136
pubmed: 32786781
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
Chem Soc Rev. 2021 Aug 21;50(16):9121-9151
pubmed: 34212944
SN Appl Sci. 2021;3(1):110
pubmed: 33458565
J Chem Phys. 2011 Feb 28;134(8):084103
pubmed: 21361523
Environ Pollut. 2018 Feb;233:26-34
pubmed: 29049943
Chem Soc Rev. 2021 Sep 20;50(18):10212-10252
pubmed: 34542133
Phys Chem Chem Phys. 2021 Aug 28;23(32):17329-17337
pubmed: 34346435