Quantum chemical studies on some thiadiazolines as corrosion inhibitors for mild steel in acidic medium

Udhayakala, P.; Jayanthi, A.; Rajendiran, T. V.; Gunasekaran, S.

doi:10.1007/s11164-012-0603-0

Cited by 60 publications

(62 citation statements)

References 37 publications

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“…The energy gap between HOMO and LUMO is a critical parameter in determining molecular electrical transport properties 35,36 . The lowest unoccupied molecular orbital (LUMO) energy is -1.5110 eV and the highest occupied molecular orbital (HOMO) energy is -5.8777 eV.…”

Section: Molecular Orbital Studiesmentioning

confidence: 99%

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Murugavel¹,

Vijayakumar²,

Nagarajan³

et al. 2014

J. Chil. Chem. Soc.

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The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C 21 H 20 N 6 O), was synthesized and structurally characterized by elemental analysis, 1 H NMR, 13 C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H N and C-H N hydrogen bonds, each generating alternate R 2 2 (8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H…O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.

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Section: Molecular Orbital Studiesmentioning

confidence: 99%

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Murugavel¹,

Vijayakumar²,

Nagarajan³

et al. 2014

J. Chil. Chem. Soc.

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“…A good correlation have been observed between the corrosion behaviour of the organic compounds to the quantum chemical parameters like the frontier molecular orbital energy (EHOMO and ELUMO), electrophilicity index (ω), the absolute electronegativity (η) values, the fraction of electrons (∆N) transfer from inhibitors to metals [41][42][43].…”

Section: Electronegativity (mentioning

confidence: 93%

Corrosion Behaviour of Some Phenyl Thiazole by Multiple Linear Regression Technique

Shanthi¹,

Karunakaran²

2017

Asian J. Chem.

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Density functional theory methods B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) were utilized and ab inito calculations were performed in RHF/3-21G(d,p) levels on the inhibitive effect of corrosion of four phenyl thiazole compounds namely amino phenylthiazole (APT), cinnamalidine aminophenylthiazole (CAPT), 2-salicylidine aminophenylthiazole (SAPT) and 2-vanilidine-amino-4-phenylthiazole (VAPT) on mild steel surface. The order of inhibition efficiency was found to be CAPT > VAPT > SAPT > APT. Most of the quantum chemical parameters used show agreement with this trend and the experimental and the calculated inhibition efficiency showed a good correlation.

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“…The frontier molecular orbital energies of the title compound are shown in Fig 5. The energy gap between HOMO and LUMO is a critical parameter in determining molecular electrical transport properties. 28,29 The lowest unoccupied molecular orbital (LUMO) energy is -2.0515 eV and the highest occupied molecular orbital (HOMO) energy is -5.3572 eV. The energy gap of HOMO-LUMO explains the ultimate charge transfer interaction within the molecule, and the frontier orbital energy gap of title compound is found to be -3.3057 eV obtained at DFT method using 6-311G(d,p) basis set.…”

Section: Molecular Orbital Studiesmentioning

confidence: 93%

Synthesis, Crystal Structure, DFT and Antibacterial Activity Studies of (E)-2-Benzyl-3-(Furan-3-Yl)-6,7-Dimethoxy-4-(2-Phenyl-1h-Inden-1-Ylidene)-1,2,3,4-Tetrahydroisoquinoline

Murugavel¹,

Manikandan

Lakshmanan

et al. 2015

J. Chil. Chem. Soc.

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The title compound (I), (E)-2-benzyl-3-(furan-3-yl)-6,7-dimethoxy-4-(2-phenyl-1H-inden-1-ylidene)-1,2,3,4-tetrahydroisoquinoline (C 37 H 31 NO 3 ), was synthesized and structurally characterized by elemental analysis, 1 H NMR and 13 C NMR and single crystal X-ray diffraction. In the compound, the N-containing six-membered ring of the tetrahydroisoquinoline unit adopts a distorted half-chair conformation. In the crystal structure, supramolecular chains mediated by C-H…O contacts along the b-axis are linked into a double layer via C-H…π hydrogen bonds. The resulting double layer stacks along the c-axis without any specific interactions. The molecular geometry was also optimized using density functional theory using (DFT/B3LYP) method with the 6-311G(d,p) basis set and compared with the experimental data. In addition to the optimized geometrical structure, molecular orbital, molecular electrostatic potential (MEP) and chemical reactivity studies of the compound have been investigated by using DFT. The antibacterial activity of the compound for various concentrations were determined against eight test pathogens Bacillus cerus, Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Acinetobacter baumannii, Staphylococcus epidermidis, Klebsiella pneumoniae and Proteus vulgaris. The results revealed that the compound exhibited good to moderate antibacterial activity.

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Quantum chemical studies on some thiadiazolines as corrosion inhibitors for mild steel in acidic medium

Cited by 60 publications

References 37 publications

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Corrosion Behaviour of Some Phenyl Thiazole by Multiple Linear Regression Technique

Synthesis, Crystal Structure, DFT and Antibacterial Activity Studies of (E)-2-Benzyl-3-(Furan-3-Yl)-6,7-Dimethoxy-4-(2-Phenyl-1h-Inden-1-Ylidene)-1,2,3,4-Tetrahydroisoquinoline

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