title: Fourier transform infrared spectra and normal mode analysis of 1-[(3-methylphenyl)piperazin-1-yl]-3-[thio(4-acetamido-phenyl]pro pane: a potent 5-HT2 and D2 receptor ligand.
abstract: 1-[(3-methylphenyl)piperazin-1-yl]-3-[thio(4-acetamidophenyl]propa ne and its analogs have shown good hypotensive activity and the title compound has shown a profile of centrally acting anti-hypertensive agent. It also binds with the 5-HT2 receptors. The conformation of the title compound was determined by X-ray diffraction but this is not possible for its analogs because of the difficulty in preparing their single crystals. A novel and easy approach is envisaged to determine the conformation in such cases by the application of semi-empirical molecular orbital calculations, Fourier transform infra red (FTIR) spectroscopy and normal mode analysis. As a first step in this direction the FTIR spectrum of the title compound has been recorded and its normal mode analysis carried out. The assignments of the frequencies are based on the concept of group frequencies and band intensities. The spectrally observed frequencies have been tabulated along with the theoretically calculated ones and their assignments. Good agreement has been obtained between them and a set of 101 force field constants is established.
authors.affiliation: Department of Physics, University of Lucknow, India.
authors.forename: R B
authors.initials: RB
authors.lastname: Singh
authors.forename: D C
authors.initials: DC
authors.lastname: Gupta
authors.forename: U C
authors.initials: UC
authors.lastname: Bajpai
authors.forename: M
authors.initials: M
authors.lastname: Saxena
authors.forename: A K
authors.initials: AK
authors.lastname: Saxena
mesh_terms: D000959:Antihypertensive Agents / Q000737:chemistry* / Q000378:metabolism; D015259:Dopamine Agents / Q000737:chemistry* / Q000378:metabolism; D008024:Ligands; D010879:Piperazines / Q000737:chemistry* / Q000378:metabolism; D011407:Propane / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D017448:Receptors, Dopamine D2 / Q000737:chemistry* / Q000378:metabolism; D011985:Receptors, Serotonin / Q000737:chemistry* / Q000378:metabolism; D018490:Serotonin Agents / Q000737:chemistry* / Q000378:metabolism; D014961:X-Ray Diffraction
chemical_list: C416549:1-((3-methylphenyl)piperazin-1-yl)-3-(thio(4-acetamido)phenyl)propane; D000959:Antihypertensive Agents; D015259:Dopamine Agents; D008024:Ligands; D010879:Piperazines; D017448:Receptors, Dopamine D2; D011985:Receptors, Serotonin; D018490:Serotonin Agents; D011407:Propane