Vibrational spectra, NMR and HOMO–LUMO analysis of 9-fluorenone-2-carboxylic acid

Murugesan, K. Sakthi; Velraj, G.; Kalaichelvan, S.

doi:10.1016/j.saa.2012.11.065

Cited by 14 publications

(2 citation statements)

References 25 publications

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“…CCC (in-plane bending) vibration is observed at about 1000 cm -1 . We defined this vibration experimentally at 991cm -1 and also theoretically at 1010 cm -1 [32,37]. …”

Section: Theoretical and Experimental Molecular Structure Parametersmentioning

confidence: 99%

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Çoruh

Ustabaş

Akçay

et al. 2016

Maced. J. Chem. Chem. Eng.

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In this study, 4-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO-LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.Keywords: crystal structure; 1,2,4-triazole; DFT calculations; molecular electrostatic potential; frontier orbitals ЕКСПЕРИМЕНТАЛНИ И ТЕОРЕТСКИ ИСПИТУВАЊА НА 4-[(4-МЕТИЛ-5-ФЕНИЛ-4H1,2,4-ТРИАЗОЛ-3-ИЛ)СУЛФАНИЛ]БЕНЗЕН-1,2-ДИКАРБОНИТРИЛВо ова истражување беше синтетизиран 4-[(4-метил-5-фенил-4Н1,2,4-триазол-3-ил)сул-фанил]бензен-1,2-дикарбонитрил, а неговата структура беше карактеризирана со помош на FT-IR и рендгенска дифракција. Кристалот е моноклиничен и припаѓа на просторната група P21/n. Во молекулската структура постојат три слаби интермолекулски водородни врски од типот на C-H…N. Геометриските параметри, вибрациските фреквенции, енергиите на HOMO-LUMO и мапата на молекулскиот електростатички потенцијал (MEP) на соединението (3) во основна состојба беа пресметани со теоријата на функционалот на густината (DFT/B3LYP) и основен сет 6-311G(d). Пресметаните геометриски параметри беа споредени со геометриските параметри добиени со рендгенската дифракција. Исто така беа споредени и теоретските и експерименталните резултати добиени со FT-IR.Клучни зборови: кристална структура; 1,2,4-триазол; DFT пресметки; молекулски електростатички потенцијал; гранични орбитали U. Çoruh, R. Ustabaş, H. T. Akçay, E. Menteşe, E. M. V. Lopez Maced.

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“…CCC (in-plane bending) vibration is observed at about 1000 cm -1 . We defined this vibration experimentally at 991cm -1 and also theoretically at 1010 cm -1 [32,37]. …”

Section: Theoretical and Experimental Molecular Structure Parametersmentioning

confidence: 99%

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Çoruh

Ustabaş

Akçay

et al. 2016

Maced. J. Chem. Chem. Eng.

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“…The second order perturbation theory analysis of Fock matrix was carried out to evaluate the donor-acceptor interaction in the NBO analysis. 40 The interaction result is a loss of occupancy from the localized NBO of the idealized Lewis structure into an empty non-Lewis orbital. For each donor (i) and acceptor (j) the stabilization energy E (2) associated with the delocalization i / j is estimated as,…”

Section: Nbo Analysismentioning

confidence: 99%

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR,¹H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

et al. 2015

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Vapochromic Luminescence of a Zirconium‐Based Metal–Organic Framework for Sensing Applications

et al. 2016

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Vibrational spectra, NMR and HOMO–LUMO analysis of 9-fluorenone-2-carboxylic acid

Cited by 14 publications

References 25 publications

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR,¹H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

Vapochromic Luminescence of a Zirconium‐Based Metal–Organic Framework for Sensing Applications

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Vibrational spectra, NMR and HOMO–LUMO analysis of 9-fluorenone-2-carboxylic acid

Cited by 14 publications

References 25 publications

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR,1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

Vapochromic Luminescence of a Zirconium‐Based Metal–Organic Framework for Sensing Applications

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Product

Resources

About

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR,¹H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme