A theoretical study of conducting oligomeric systems: The conceptual DFT perspective

Moncada, José Luis; Toro–Labbé, Alejandro

doi:10.1016/j.cplett.2006.06.087

Cited by 20 publications

(7 citation statements)

References 31 publications

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“…The electrophilicity index has been successfully applied in the theoretical studies of many systems [21][22][23][24][25][26][27][28][29] and a useful review was pub lished by Chattaraj and Roy [30]. It has been success fully used to describe reactivity in the different organic systems.…”

Section: Model Equationsmentioning

confidence: 99%

Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As)

Vessally

Edjlali

Shabrendi

et al. 2012

Russ. J. Phys. Chem.

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Stable configurations of XC 3 H 3 Si five membered rings, 1 X and 2 X (X = CH, N, P, and As) in the singlet and triplet states are found at B3LYP/6 311++G** level of theory. All the singlet states of 1 X and 2 X have lower potential energy than the triplet state. The ΔG s-t differences between the singlet and triplet states of 1 X and 2 X changes at the B3LYP/6 311++G** level in the order (in kcal/mol): 1 N (-17.56) > 1 CH (-15.26) > 1 P (-4.96) > 1 As (-3.45) and 2 CH (-15.26) > 2 N (-9.21) > 2 P (-7.39) > 2 As (-6.15), respectively.

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Section: Model Equationsmentioning

confidence: 99%

Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As)

Vessally

Edjlali

Shabrendi

et al. 2012

Russ. J. Phys. Chem.

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“…In particular, the values for the electronic chemical potential (µ), global hardness (η), electrophilicity index (ω), and maximal flow of electrons (ΔN Max ) were determined using the Koopman's theorem eigenvalues. 32,33 Furthermore, the standard molar enthalpies of formation in the gas phase at 298.15 K for all the studied species were estimated by the atomization energy route. The detailed description of this calculation procedure has been reported in the literature.…”

Section: Computation Methodsmentioning

confidence: 99%

“…Derivatives of E[N; v(r)] with respect to N and v(r) produce a set of global and local quantities that allow to quantify the concept of reactivity and site selectivity, respectively. The electronic chemical potential µ, the molecular hardness η, the electrophilicity index ω, and the maximal flow of electrons that a system may accept ΔN Max are defined as: 32,33 (1) (2) (3) (4) where E H and E L are the energies of HOMO and LUMO. These electronic that characterize the charge injection and charge transport properties of such materials g are given in Table 5.…”

Section: Electronic Properties Of Sasmentioning

confidence: 99%

Prediction of Physico-chemical Properties of Bacteriostatic N1-Substituted Sulfonamides: Theoretical and Experimental Studies

Nikoofard

Sargolzaei

Faridbod

2017

ACSi

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A computational study at the density functional theory (DFT) as well as electrochemical methods, was carried out on the structural and physico-chemical properties of a series of sulfonamide derivatives (SAs) as WHO essential medications in the treatment of basic health system. The B3LYP/6-311++G(d,p) level of theory carried out on sulfadiazine (SDZ), sulfathiazole (STZ), sulfaquinoxaline (SQX), sulfacetamide (SAA), and the reference unsubstituted sulfonamide (SA) was discussed and rationalized in term of the N 1 -sulfonamide substituent. The geometric structures and the electronic properties related to the bacteriostatic reactivity were revealed to be affected by the steric and "push-pull" characteristics of the substituents. Electrochemical experiments on oxidation of SAs, using cyclic voltammetry are presented. The results obtained showed that the calculated ionization potentials (IPs) could be correlated linearly with the electro-oxidation potentials. From the molecules studied it is evident that SDZ act as the most electro-active agent, possessing the highest biological activity. DFT computations carried out using the standard molar enthalpies of formation in the gas phase predicted improvements in the thermodynamic stabilization of the SDZ, SQX, and SAA molecules and an unstabilization of STZ with respect to the parent molecule SA.

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“…Besides, we have attempted to rationalize the mechanisms thanks to conceptual DFT descriptors such as the chemical potential, the hardness, the Fukui functions and the electrophilicity index [20][21][22][23][24][25]. These approaches have been rather successful to predict the products of such reactions [26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. The present paper is then organized as follows: In a first section, computational details are given to introduce the reactivity indexes used in the present work.…”

mentioning

confidence: 99%

Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study

Harrath

Essalah²,

Morell

et al. 2015

Theor Chem Acc

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International audienceAllylation reaction of active methylene compounds with cyclic Baylis–Hillman (BH) alcohol catalyzed by 4-dimethyamino-pyridine (DMAP) has been investigated by means of density functional theory with B3LYP/6-311++G(d,p). The first step on the chemical path is considered as an acid–base reaction. It is then followed by allylation of active methylene compound with cyclic BH alcohol. Calculated gas-phase pKa values illustrate that active methylene compounds have higher acidity than the considered cyclic BH alcohol. The DMAP catalytic activity may be interpreted as a proton transfer bridge between the active methylene compounds and the cyclic BH alcohol. Two alternative competing reactivity sites are present. Regioselectivity has been carried out on the base of natural atomic charge, Fukui index. The computations help rationalizing the fact that the direct allylation is the favored reaction and leads to the end-product

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A theoretical study of conducting oligomeric systems: The conceptual DFT perspective

Cited by 20 publications

References 31 publications

Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As)

Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As)

Prediction of Physico-chemical Properties of Bacteriostatic N1-Substituted Sulfonamides: Theoretical and Experimental Studies

Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study

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