Quantum chemical computational studies on 5-(4-bromophenylamino)-2-methylsulfanylmethyl-2H-1,2,3-triazol-4-carboxylic acid ethyl ester

Tokatlı, Ahmet; Özen, Emrah; Ucun, Fatih; Bahçelī, Semīha

doi:10.1016/j.saa.2010.12.083

Cited by 20 publications

(6 citation statements)

References 68 publications

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“…It is also used to visualize variably charged regions of a molecule. Since the charge distributions can give information about how the molecules interact with another molecule, therefore molecular electrostatic potential is widely used as a reactivity map for determining sites of intermolecular interaction and associations [20][21][22][23] . To predict these reactive sites, the molecular electrostatic potential at the B3LYP/6-311G(d,p) optimized geometry was calculated.…”

Section: Resultsmentioning

confidence: 99%

Interaction of Dibromomethylimidazolium Ion with Trihalomethanesulfonates (CX3SO3 –, Where X = F, Cl, Br and H): A Model for Organic Ionic Liquids

Muteri¹,

Soliman²,

Ismail³

et al. 2014

Asian J. Chem.

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The imidazolium ion is a typical species that is used for providing the cation part in the organic ionic liquid. The DFT calculations on the interaction between dibromomethylimidazolium cation and trihalomethane sulfonates, CX3SO3-where X = F, Cl, Br and H, have been performed. The intermolecular interactions which usually control the properties of these organic liquids were investigated based on DFT calculations. It was found that intramolecular interaction is most favored when X is equal to H. These interactions in the complex units were found to depend on the electrostatic force between the positively charged Br-atoms in the dibromomethylimidazolium and the free O2-atom in the CX3SO3 -ion. The overlap between the HOMO of the CX3SO3 -as electron-rich Lewis base and the empty LUMO of the dibromomethylimidazolium cation indicates that these interactions are orbitally controlled.

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Section: Resultsmentioning

confidence: 99%

Interaction of Dibromomethylimidazolium Ion with Trihalomethanesulfonates (CX3SO3 –, Where X = F, Cl, Br and H): A Model for Organic Ionic Liquids

Muteri¹,

Soliman²,

Ismail³

et al. 2014

Asian J. Chem.

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“…As it can be seen from Fig. 10, the red region located around the Cd atom can be considered as the electrophilic reactivity center while the positive region is localized on the ligands which will be the reactive sites for nucleophilic attack (these sites are involved in the intermolecular contacts) [34][35][36][37][38].…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Synthesis, X-ray Characterisation, Hirshfeld Surface and Theoretical Studies of A Novel Cd(II) Coordination Compound Bearing 2,3-Pyridinedicarboxylic Acid

Soudani¹,

Kaabi²,

Jelsch³

et al. 2021

Preprint

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A new compound of cadmium (II), [(Cd(2,3-pdcH)3) (Cd(H2O)6)], has been synthesized by reaction of 2,3-pyridine dicarboxylic anhydride with cadmium dichloride. The title compound has been characterized by X-ray crystallography and theoretical chemistry calculations. The new coordinated compound crystallizes in the trigonal space group P3. Its crystal structure consists of two homoleptic cadmium species which are showing a distorted octahedral geometry, one with six water molecules and the other one with three organic ligands coordinated to cadmium by the nitrogen atom of the pyridine ring and one oxygen atom from the deprotonated dicarboxylic acid group. The different intermolecular interactions were defined by Hirshfeld surface analyses and described in terms of electrostatic energy. O-H…O hydrogen bonds between the water molecules and the carboxylate groups are formed and stabilized the crystal packing. Also, hydrophobic contacts consist between the pyridine cycle and the carboxylic/carboxylate functions. The HOMO and LUMO orbitals and the Molecular Electrostatic Potential maps were performed by the use of DFT theoretical calculations.

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“…As can be seen from Fig. 9, the red region located around the ZnCl3 part which can be considered as the electrophilic reactivity while the positive region is localized on the organic cation which will be the reactive sites for nucleophilic attack and these sites involved in intermolecular contacts [30][31][32][33]. Also, Fig.…”

Section: Molecular Electrostatic Potential(mepmentioning

confidence: 99%

Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II)

Soudani

Jeanneau

Jelsch³

et al. 2017

Journal of Molecular Structure

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Quantum chemical computational studies on 5-(4-bromophenylamino)-2-methylsulfanylmethyl-2H-1,2,3-triazol-4-carboxylic acid ethyl ester

Cited by 20 publications

References 68 publications

Interaction of Dibromomethylimidazolium Ion with Trihalomethanesulfonates (CX3SO3 –, Where X = F, Cl, Br and H): A Model for Organic Ionic Liquids

Interaction of Dibromomethylimidazolium Ion with Trihalomethanesulfonates (CX3SO3 –, Where X = F, Cl, Br and H): A Model for Organic Ionic Liquids

Synthesis, X-ray Characterisation, Hirshfeld Surface and Theoretical Studies of A Novel Cd(II) Coordination Compound Bearing 2,3-Pyridinedicarboxylic Acid

Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II)

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