FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Govindarajan, M.; Karabacak, M.; Suvitha, A.; Periandy, S.

doi:10.1016/j.saa.2011.12.067

Cited by 85 publications

(29 citation statements)

References 37 publications

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“…[35][36][37]. The frontier molecular orbitals and energy diagrams of [BMIM]BF 4 and +nH 2 have been shown in Fig.…”

Section: Molecular Orbital Analysismentioning

confidence: 99%

H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials

Karakaya¹,

Ucun²

2016

IJET

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Abstract-The aims of this study are to explore the molecular hydrogen-anion interactions and assess the energy calculations in imidazolium-based compounds. The stable modes were structurally discussed after the achieving optimizations by density functional theory. It is concluded that the interaction energies were very weak against the strong interaction lengths. The impacts of the loaded molecular hydrogen to the imidazolium-based structure were discussed by the frontier molecular orbital analysis. While the amounts of H 2 involved to the interaction increased, the changes in the energy gap were calculated. The bonding interactions on the cation-anion and molecular nH 2 -anion were compared.

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“…[35][36][37]. The frontier molecular orbitals and energy diagrams of [BMIM]BF 4 and +nH 2 have been shown in Fig.…”

Section: Molecular Orbital Analysismentioning

confidence: 99%

H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials

Karakaya¹,

Ucun²

2016

IJET

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“…The electron rich red lines are around oxygen and nitrogen whereas electron deficient region are shown by greenish-yellow lines. The contour maps are also calculated by same basis sets at 0.004 density values at same level of calculations of the MEP mapped surface of the molecules [56].…”

Section: Molecular Electrostatic Potential and Contour Mapsmentioning

confidence: 99%

Synthesis, Characterization, Single Crystal Structural Studies, Antibacterial Activity and DFT Investigations of 2-Chloro-5-Ethoxy-3,6-Bis(Methylamino)-1,4-Benzoquinone

RK¹,

M²,

M³

2015

Pharm Anal Acta

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A new compound 2-chloro-5-ethoxy-3,6-bis(methylamino)-1,4-benzoquinone (cemb) has been synthesized and characterized by various physicochemical techniques. The compound crystallizes in the triclinic system with the space group P-1 and contains extended hydrogen bonding interaction providing supramolecular architecture. The compound contains CH•••π and oxygen•••π interaction which stabilizes the crystal structure and is also responsible for the semiconducting behavior. The DFT calculations in the gaseous phase of cemb with B3LYP hybrid functional show good correlation with experimental results (single crystal XRD data) and are used to predict the molecular properties. Excluding the side ethyl group, the structure possesses C s symmetry. The ring breathing mode of vibration is found to have frequency (551 cm -1 ) which is much lower as compared to the corresponding mode of benzene (991 cm -1 ). The bioefficacy of the compound has been examined against the growth of bacteria in vitro to evaluate antimicrobial potential. The pphotoluminescence properties indicate that the compound has characteristic fluorescence emissions. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule.

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“…electronic-zero point energy. HOMO and LUMO energies as frontier molecular orbitals are important to define the optical and electrical properties of compounds in quantum chemistry calculations [46][47][48]. HOMO and LUMO act as electron donor and acceptor, respectively.…”

Section: Frontier Molecular Orbital Energiesmentioning

confidence: 99%

Theoretical and experimental investigations on vibrational and structural properties of tolazamide

Karakaya

Sert

Kürekçi

et al. 2015

Journal of Molecular Structure

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FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Cited by 85 publications

References 37 publications

H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials

H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials

Synthesis, Characterization, Single Crystal Structural Studies, Antibacterial Activity and DFT Investigations of 2-Chloro-5-Ethoxy-3,6-Bis(Methylamino)-1,4-Benzoquinone

Theoretical and experimental investigations on vibrational and structural properties of tolazamide

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