Vibrational assignment and crystal structure of 3-amino-1-phenyl-2-buten-1-one

Tayyari, Sayyed Faramarz; Ghafari, Maliheh; Jamialahmadi, Mina; Chahkandi, Behzad; Patrick, Brian O.; Wang, Yan Alexander

doi:10.1016/j.molstruc.2013.04.029

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Cited by 9 publications

(1 citation statement)

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“…The vibrational band frequencies due to the CH α stretching are expected to be observed at about 3100 cm -1 for β-diketone compounds [24][25][26][27]. The IR and Raman spectra of Cu(tmhd) 2…”

Section: Ch Stretching Regionmentioning

confidence: 99%

Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)

Vakili

Tayyari

Afzali

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Ch Stretching Regionmentioning

confidence: 99%

Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)

Vakili

Tayyari

Afzali

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study

et al. 2014

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The intramolecular hydrogen bonding (IHB) in a series of 3-, 4-and 5-substituted 2hydroxybenzophenone (HBP) is studied using density functional theory calculations. All calculations are performed at the B3LYP level, using 6-311++G** basis set. To understand the substitution effects on the nature of IHB and the electronic structure of the chelated ring system, the vibrational frequencies, 1 H chemical shift, topological parameters, natural bond orders and natural charges over atoms involved in the chelated ring of HBP and its derivatives were calculated. The Wiberg bond indices and the natural charges over atoms involved in the chelated ring have been computed using the natural bond orbital (NBO) analysis. The computations were further complemented with an atoms-in-molecules (AIM) topological analysis to characterize the nature of the IHB in the considered molecules. Several correlations between geometrical parameters, 1 H NMR chemical shift and topological parameters with the IHB strength are obtained.

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Molecular structure, intramolecular hydrogen bond strength, vibrational assignment, and spectroscopic insight of 4-phenylamino-3-penten-2-one and its derivatives: A theoretical and experimental study

Darugar

Vakili

Tayyari

et al. 2021

Journal of Molecular Liquids

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Vibrational assignment and crystal structure of 3-amino-1-phenyl-2-buten-1-one

Cited by 9 publications

References 34 publications

Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)

Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)

Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study

Molecular structure, intramolecular hydrogen bond strength, vibrational assignment, and spectroscopic insight of 4-phenylamino-3-penten-2-one and its derivatives: A theoretical and experimental study

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