First-principles study of solvent polarity effects in the Menshutkin reaction
Quaternary ammonium salts (QASs) have been used as antimicrobial agents, surfactants,
and ionic liquids in electrical double-layer capacitors, rechargeable lithium-ion batteries …
and ionic liquids in electrical double-layer capacitors, rechargeable lithium-ion batteries …
Conformational preferences of guanine-containing threose nucleic acid building blocks in B3LYP studies
J Konieczna, K Wrońska, M Kalińska, B Liberek… - Carbohydrate …, 2024 - Elsevier
In this paper, detailed and systematic gas-phase B3LYP conformational studies of four
monomers of threose nucleic acid (TNA) with guanine attached at the C1′ atom and …
monomers of threose nucleic acid (TNA) with guanine attached at the C1′ atom and …
DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine
Abstract B3LYP/6-31+ G** level computations were performed for the formation of four
trimethylammonium salts in the reaction of methyl chloride (1a),(S)-1, 4-andydro-5-chloro-2 …
trimethylammonium salts in the reaction of methyl chloride (1a),(S)-1, 4-andydro-5-chloro-2 …
DFT studies of the formation of furanoid derivatives of ammonium chlorides
Abstract B3LYP/6-31+ G** level computations were performed on the formation of
ammonium salts during the reaction of (S)-1, 4-anhydro-5-chloro-2, 3, 5-trideoxypentitol …
ammonium salts during the reaction of (S)-1, 4-anhydro-5-chloro-2, 3, 5-trideoxypentitol …
Threocytidines: Insight into the Conformational Preferences of Artificial Threose Nucleic Acid (TNA) Building Blocks in B3LYP Studies
J Bednarko, O Stachurski, J Wielińska… - Journal of Molecular …, 2018 - Elsevier
A systematic DFT conformational studies of four building blocks of TNA with cytosine
attached to the C1′ atom of the α-L-threofuranose moiety are presented. Structures bearing …
attached to the C1′ atom of the α-L-threofuranose moiety are presented. Structures bearing …
DFT studies of the conversion of four mesylate esters during reaction with ammonia
The energetics of the Menshutkin-like reaction between four mesylate derivatives and
ammonia have been computed using B3LYP functional with the 6-31+ G** basis set …
ammonia have been computed using B3LYP functional with the 6-31+ G** basis set …
The conformational behavior, geometry and energy parameters of Menshutkin-like reaction of O-isopropylidene-protected glycofuranoid mesylates in view of DFT …
The formation of pyridinium salts in the transformation of three O-isopropylidene-protected
mesylates of furanoid sugar derivatives under pyridine action is considered at the B3LYP/6 …
mesylates of furanoid sugar derivatives under pyridine action is considered at the B3LYP/6 …
A Theoretical Study of the Preferred Reaction Mechanism Between Chloroacetic Acid and Thiourea
iminothiazolidin-4-one derivatives are known to possess various biological activities such as
anticancer, antiviral, antibacterial and antifungal, making them interesting lead compounds …
anticancer, antiviral, antibacterial and antifungal, making them interesting lead compounds …
The Quaternization Reaction of 5-O-Sulfonates of Methyl 2,3-o-Isopropylidene-β-D-Ribofuranoside with Selected Heterocyclic and Aliphatic Amines
B Dmochowska, R Ślusarz, J Chojnacki… - Molecules, 2020 - mdpi.com
The synthesis of N-((methyl 5-deoxy-2, 3-O-isopropylidene-β-D-ribofuranoside)-5-yl)
ammonium salts are presented. To determine the effect of the nucleophile type and outgoing …
ammonium salts are presented. To determine the effect of the nucleophile type and outgoing …