The structural connections between the compounds of boron and carbon are extended using mno rule beyond borane−carbocation continuum, lithium boride−polycarbyne analogy, magnesium boride (MgB2)−graphite equivalence to β-rhombohedral fullerenes. similarity pentagonal pyramidal C6H62+ MgB4 is established. An interesting electronic relationship B84 fragment fulleride anion, C6012-, derived by replacing 12 B64- units isoelectronic C5- removing central B12 from electron-deficient unit. This well...

The current scenario of environmental pollution attributed to industrial ecotoxicants envisages the imperative necessity not just detect highly toxic heavy metal ions but also concurrently eliminate them, ensure sustainable safeguard environment. However, contemporaneous detection and removal mercury is seldom reported. Herein, a triazine-based porous organic polymer, POP CCAD, consisting nitrogen-rich binding sites, has been designed synthesized via simple nucleophilic substitution reaction...

Various disparate experimental results are explained by the hypothesis that reactions of anionic nucleophiles with allylic halides generally SN2. The SN2′ do occur proceed anti stereochemistry. Reactions ion pair preferentially as syn This is consistent a variety computations at HF, B3LYP, mPW1PW91 and MP2 levels 6-31+G(d) basis set Li Na fluoride chloride allyl 4-halo-2-pentenes. Solvation considered combination coordination dimethyl ether to lithium sodium cations "dielectric solvation"...

ABSTRACT Synthesis of 18 tryptanthrin‐triazole hybrid molecules by employing Cu(I)‐catalyzed azide‐alkyne [3 + 2] cycloaddition (CuAAC) between tryptanthrin oxime O ‐propargyl ether and aromatic azides is described here. The exclusive formation E ‐triazoles was confirmed theoretical studies using the M06‐2x/6–311++G(d,p) level. From synthesized triazoles, four them have been selected were subjected to in vitro anticancer activity against cell lines. Furthermore, silico conducted for most...

The photophysical properties of a previously synthesized tryptanthrin incorporated spiropiperidine molecule (CTSP) is described. Studies revealed that the fluorescence compound gets significantly quenched by addition picric acid (PA). selectivity, anti-interference and quenching mechanistic studies are also mechanism was largely attributed to photo-induced electron transfer (PET) process facilitated strong electrostatic interaction between protonated NH₂ group CTSP PA. Additionally, pH...

In the present work, iron carbonyl‐catalyzed hydro‐thiolation/selenation of alkynes has been studied computationally. The catalytic efficiency inexpensive carbonyls and three iron‐NHC‐based complexes‐Fe(NHC)ax(CO)4, Fe(NHC)eq(CO)4, Fe(aNHC)ax(CO)4‐was evaluated. results demonstrate significantly reduced energy barriers for reactions compared to uncatalyzed gas‐phase reactions. A high degree regioselectivity Markovnikov product was observed, validating effectiveness these complexes in...

An ab initio study of ionic and ion pair displacement reactions involving allylic systems has been carried out at the RHF/6-31+G* level. The geometries natural charges show absence conjugative stabilization in transition states, thus differing from traditional explanations. high reactivity allyl halides is explained by electrostatic polarization double bond. Substituent effects were also studied; general, electron-withdrawing groups lower barriers SN2 but increase reactions. are compared...

[structure: see text] The sterically bulky tert-butyl group occupies an apical position in trigonal bipyramidal phosphorus the compound [CH2(6-t-Bu-4-Me-C6H2O)2]P(t-Bu)(1,2-O2C6Cl4) contrast to occupation of equatorial by small methyl [CH2(6-t-Bu-4-Me-C6H2O)2]P(Me)(1,2-O2C6Cl4); this observation contradicts familiar "apicophilicity rules" for phosphorus. Low-temperature solution 31P NMR spectra [CH2(6-t-Bu-4-Me-C6H2O)2]P(R)(1,2-O2C6Cl4) (R = Me, Et, and n-Bu) show presence more than two isomers.

Computations are reported at the HF/6-31+g* level for ion pair SN2 reactions of methyl, ethyl, n-propyl, isopropyl, and allyl halides with LiX·E, LiX·2E, LiX·3E (X = F, Cl, Br; E dimethyl ether as a model THF). Some calculations were also done MP2, B3LYP, mPW1PW91 levels. In addition to normal SN2-type (type I) transition structures (TSs), novel unsymmetrical TSs found in which Li is coordinated single halide. With such already competitive type I structures, LiX·3E, only II found....

Abstract 11 B and 13 C NMR spectra of so‐far experimentally unknown carbon‐rich cationic closo ‐carboranes 3 n – H + ( = 5, 6, 7, 10, 12) have been calculated at the GIAO‐MP2 level subsequently analyzed to reveal nature bonding in these potentially weakly coordinating cations. All previous rules derived for understanding borane derivatives can be applied realistically account corresponding shieldings. The correlated wavefunction 5 and, a lesser extent, 10 seems decisive when trying compute...

Abstract A green stereoselective synthesis of spiroheterocycles incorporating a spirooxindole and 1,2,3,4-tetrahydro-β-carboline (THβC) are demonstrated here by the one-pot, three-component reaction THβC, isatins, chalcones. Operational simplicity chromatography-free isolation highlights which resulted in densely substituted with four-contiguous stereocenters excellent yields. The activity compounds as anticancer agents was studied silico against MDM2 PLK1 target proteins they show binding...

Abstract The unexplored carbon rich cationic closo carboranes, C 3 B n −3 H +1 ( =5, 6, 7, 10, 12) are investigated theoretically. position isomers were calculated at the B3LYP/6‐31G* level, and charge distribution in cluster is estimated by NBO analysis. criterion of ring‐cap orbital overlap compatibility along with number BC, CC, BB bonds help explaining stability order each category. most stable isomer one maximum largest BC bonds. relative among trigonal bipyramid 1c > 1b 1a ′,...

A quantitative study on cationic closo-tricarbaboranes proved their stability and a possible use for them as weakly coordinating ions due to the dispersal of positive charge throughout cage. The current explores computationally synthetic strategy toward realization in parallel with benzyl cation-tropylium ion rearrangement. This shows that cage expansion along incorporation carbon atom into starting from dicarboranyl methyl cation is realm possible. rearrangements are found have favorable...