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The transmission of substituent effect through a variety of spacers viz. alkyl, alkenyl, alkynyl, phenyl, thiophenyl, and polyacene has been studied by modeling Y-G-X type molecular systems (Y- reaction center, G - spacer moiety and X - substituent) using B3LYP/6-31G(d,p) density functional theory. The reaction center is always kept as a CC double bond and the molecular electrostatic potential (MESP) minimum (Vmin) observed for this bond showed subtle variation with respect to the changes in the spacer unit and the nature of substituent. Strong linear correlations are observed between Hammett substituent constants (σI and σp) and Vmin, which recommend the aptness of Vmin as an electronic descriptor to quantify the substituent effect. Since Vmin offers an alternative measure of substituent effect, the correlation between Vmin and σp has been used for assessing the transmission of substituent effect through a variety of spacer moieties. The highest transmission coefficient (γ) is always observed for smaller spacer length. Among all the spacers, alkenyl showed the highest and alkyl showed the lowest transmission power. The study recommends the use of short chains of CC double, CC triple or a combination of both as spacers for the effective transmission of substituent effect to the reaction center.
This article was published in the following journal.
Name: Chemphyschem : a European journal of chemical physics and physical chemistry
We synthesize two homoleptic alkynyl-protected gold clusters with compositions of Na[Au25(C≡CAr)18] and (Ph4P)[Au25(C≡CAr)18] (Na·1 and Ph4P·1, Ar = 3,5-bis(trifluoromethyl)phenyl) via direct re...
An efficient method for highly selective alkenyl C-P bond cleavage, enabled by organic dyes and visible-light irradiation, was developed. This novel protocol involves a highly regioselective radical p...
The multicomponent reaction of L-proline, isatins and excess of alkyl propiolates in methanol afforded unexpected 2-(oxoindolin-3-ylidene)propylidene)pyrrolidin-1-yl)acrylates in good yields, which in...
Alkynyl sulfoxides are important building blocks with unique reactivity in organic chemistry, but only few reliable methods have been reported to synthesize them. A novel route to access alkynyl sulfo...
A regioselective rhodium-catalyzed thiolation of N-tosyl acrylamides with readily available disulfides has been developed. Through N-tosylamide-assisted activation of the alkenyl C(sp)-H bond, a serie...
The primary objective of this study in adults with advanced or recurrent solid tumors or lymphoma is to evaluate the safety and tolerability of AR-12 by describing dose-limiting toxicities...
The purpose of this study is to describe over time the rate of mother to child transmission of HIV and its prevention (PMTCT), to identify risk factors for transmission and to evaluate the...
Assessing the effect of neglected tropical diseases on Plasmodium falciparum transmission in an area of co endemicity.
This study is aimed to investigate the effect of the Kinesio Tape facilitation technique on the muscle power performance of elite weightlifters.
This transmission pilot study is a prospective study to determine feasibility of enrolling female partners into an international transmission study. Companion study to MCC-13930.
A derivative of phenethylamine containing two substituent methoxy groups in the phenyl ring.
An effect usually, but not necessarily, beneficial that is attributable to an expectation that the regimen will have an effect, i.e., the effect is due to the power of suggestion.
A dual inhibitor of both cyclooxygenase and lipoxygenase pathways. It exerts an anti-inflammatory effect by inhibiting the formation of prostaglandins and leukotrienes. The drug also enhances pulmonary hypoxic vasoconstriction and has a protective effect after myocardial ischemia.
Derivatives of benzophenone (with the structural formula phenyl-(C=O)-phenyl).
A somewhat heterogeneous class of enzymes that catalyze the transfer of alkyl or related groups (excluding methyl groups). EC 2.5.