Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit [n] urils (n= 7, 8) using DFT-D3 correction dispersion
In this work, the host-guest inclusion complexes of pyroquilon (Pyn) with two cucurbit [n] urils
(CB [7] and CB [8]) were investigated by the density functional theory including dispersion …
(CB [7] and CB [8]) were investigated by the density functional theory including dispersion …
Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study
A new indoline derivative, N-allyl-4-chloro-3-(N, N-diallylsulfamoyl)-N-(2-methylindolin-1-yl)
benzamide (ASIB), indapamide analogue, has been synthesized via the N-allylation …
benzamide (ASIB), indapamide analogue, has been synthesized via the N-allylation …
Supramolecular Cross-Linking of Hydrocarbon Polymers for the Formation of High-Performance and Recyclable Materials
Thanks to their excellent thermomechanical properties, cross-linked polymers are widely
used for a myriad of applications. However, due to the presence of covalent cross-links …
used for a myriad of applications. However, due to the presence of covalent cross-links …
Why trans and not cis?–Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar [5] arene
The separation of mixtures of isomers is a daunting task. It is found that perethylated pillar [5]
arene can separate trans-dichloroethene from its cis isomer. This work deals with the host …
arene can separate trans-dichloroethene from its cis isomer. This work deals with the host …
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis
NS Venkataramanan, A Suvitha, R Sahara… - Structural Chemistry, 2023 - Springer
In this work, we have investigated the complex formation capability of gemcitabine drug with
host cucurbit [n] urils, Q [n](n= 6, 7, and 8) using density functional theory (DFT). The DFT …
host cucurbit [n] urils, Q [n](n= 6, 7, and 8) using density functional theory (DFT). The DFT …
Structural Aspects and Stability of Interactions between Phenyl-3, 3'-Bis (Indolyl) Methanes and β-Cyclodextrin from Density Functional Theory
The theoretical investigation of five 3, 3'-(phenylmethylene) bis (1 H-indole) derivatives
(BIM1, BIM2, BIM3, BIM4 and BIM5) with β-cyclodextrin (β-CD) were studied using density …
(BIM1, BIM2, BIM3, BIM4 and BIM5) with β-cyclodextrin (β-CD) were studied using density …
Host–guest binding selectivity of ethylated pillar [5] arene (EtP5A) towards octane, 1, 7-octadiene, and 1, 7-octadiyne: a computational investigation
Host–guest binding selectivity of the perethylated pillar [5] arene (EtP5A) macrocycles with
aliphatic modified hydrocarbons, ie, octane, 1, 7-octadiene, and 1, 7-octadiyne as guests …
aliphatic modified hydrocarbons, ie, octane, 1, 7-octadiene, and 1, 7-octadiyne as guests …
Molecular insights into the complex formation between dodecamethylcucurbit [6] uril and phenylenediamine isomers
V Natarajan Sathiyamoorthy, A Suvitha… - Journal of Inclusion …, 2022 - Springer
The complexation behavior of diprotonated phenylenediamine isomers with decamethylene
cucurbit [6] uril (Me12Q [6]) in 1: 1 and 1: 2 stoichiometry was investigated in vacuum and …
cucurbit [6] uril (Me12Q [6]) in 1: 1 and 1: 2 stoichiometry was investigated in vacuum and …
Conformational Investigation of the Encapsulation of Nicotinic Acid Into β‐Cyclodextrin
In the current paper, we report the theoretical study of the ability of the β‐cyclodextrin as
encapsulate Vitamin B3 forming the inclusion complex systems. Due to its critical …
encapsulate Vitamin B3 forming the inclusion complex systems. Due to its critical …
A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril
NS Venkataramanan, A Suvitha, R Sahara… - Journal of Inclusion …, 2021 - Springer
The binding properties of 1, ω-bisbenzimidazolyl derivatives with cucurbit [6] uril (Q [6]) and
cyclohexanocucurbit [6] uril (Cy6Q [6]) host, for 1: 1 stoichiometry, have been studied using …
cyclohexanocucurbit [6] uril (Cy6Q [6]) host, for 1: 1 stoichiometry, have been studied using …