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• W2067548907 abstract "1,5-Dichloropenta-1,4-diyn-3-one, 1,5-dibromopenta-1,4-diyn-3-one, 1,5-diiodopenta-1,4-diyn-3-one, their sulfur, and selenium analogues have been studied, in the gas phase, in C 2v symmetry, using density functional theory method. The functional used is B3LYP and the basis sets employed are 6-311++G(d,p) for all atoms except that 6-311G(d,p) has been used for iodine atom only. Molecular parameters, namely bond lengths, bond angles, rotational constants, dipole moments, and energies are predicted for these 1,5-dihalogenoketones. Atomization energies and natural charges on the atoms have also been predicted. Further, vibrational infrared spectra parameters, namely harmonic vibrational frequencies and absolute intensities, Raman activities, and depolarization ratios are also reported. It is generally found that halogens substitution lead to only small steric and geometric perturbations in the 1,5-dihalogenoketones. However, the literature for these 1,5-dihalogenoketones is very limited and therefore data from the present study could be used for their characterization as and when they are synthesized." @default.
• W2067548907 created "2016-06-24" @default.
• W2067548907 creator A5018371765 @default.
• W2067548907 date "2008-10-01" @default.
• W2067548907 modified "2023-09-27" @default.
• W2067548907 title "DFT study of the molecular structures, infrared and Raman spectra of 1,5-dichloropenta-1,4-diyn-3-one, 1,5-dibromopenta- 1,4-diyn-3-one, 1,5-diiodopenta-1,4-diyn-3-one, their sulfur, and selenium analogues" @default.
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• W2067548907 doi "https://doi.org/10.1080/17415990801959060" @default.
• W2067548907 hasPublicationYear "2008" @default.
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