{"id":{"repo_id":"southwales","oai_identifier":"oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"},"canonical_url":"https://search.dev.ndltd.org/etd/southwales/oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a","repository":{"repo_id":"southwales","name":"University of South Wales","base_url":"https://pure.southwales.ac.uk/ws/oai"},"display":{"title":"The study of proton-donor proton-acceptor interactions by infrared spectroscopy and computer modelling","abstract":"Infrared spectroscopy has been used to determine thermodynamic parameters for the reaction between ethanol and acetone in CC14 and in the vapour phase in which a hydrogen-bonded complex is formed. In carbon tetrachloride, AHf^ = -15.3 kJ mol\"1 and ASf\"0\" = -50.8 J mol\"1 K\" 1 . These values are consistent with data reported in the literature for related alcohols. Equilibrium constants for the vapour phase reaction were not reproducible, possibly due to a combination of adsorption and pressure effects.The IR spectra of propionic and acetic acids was studied indilute CCl^ and for acetic acid (at low acid pressure) in gaseous argon mixtures. Bands were assigned to the monomer and dimer. Spectra confirm that carboxylic acids are much more strongly hydrogen-bonded than the corresponding alcohols. The IR spectra of acetic, propionic, butyric, benzoic, omethoxyland o-ethoxy benzoic, p-methoxyl and p-ethoxybenzoic and o-acetyl salicylic acids was studied in CCl^.The effect of inter and intramolecular hydrogen-bonding is discussed. Models of monomer and dimer carboxylic acids were constructed using the Chem-X computer modelling package(Chemical Design Ltd.). Molecular energies were generated for the most stable acid conformations. For o-methoxybenzoic acid, the variation of molecular energy with the degree of internal rotation for the four bonds for which internal rotation was feasible was plotted using Chem-X.The J-CAMP.DX file protocol was used to import IR spectra into the Chem-X package. The future potential of combining modelling and spectroscopic packages is discussed.","abstract_html":"Infrared spectroscopy has been used to determine thermodynamic parameters for the reaction between ethanol and acetone in CC14 and in the vapour phase in which a hydrogen-bonded complex is formed. In carbon tetrachloride, AHf^ = -15.3 kJ mol"1 and ASf"0" = -50.8 J mol"1 K" 1 . These values are consistent with data reported in the literature for related alcohols. Equilibrium constants for the vapour phase reaction were not reproducible, possibly due to a combination of adsorption and pressure effects.The IR spectra of propionic and acetic acids was studied indilute CCl^ and for acetic acid (at low acid pressure) in gaseous argon mixtures. Bands were assigned to the monomer and dimer. Spectra confirm that carboxylic acids are much more strongly hydrogen-bonded than the corresponding alcohols. The IR spectra of acetic, propionic, butyric, benzoic, omethoxyland o-ethoxy benzoic, p-methoxyl and p-ethoxybenzoic and o-acetyl salicylic acids was studied in CCl^.The effect of inter and intramolecular hydrogen-bonding is discussed. Models of monomer and dimer carboxylic acids were constructed using the Chem-X computer modelling package(Chemical Design Ltd.). Molecular energies were generated for the most stable acid conformations. For o-methoxybenzoic acid, the variation of molecular energy with the degree of internal rotation for the four bonds for which internal rotation was feasible was plotted using Chem-X.The J-CAMP.DX file protocol was used to import IR spectra into the Chem-X package. The future potential of combining modelling and spectroscopic packages is discussed.","abstract_has_math":false,"creators":["Dilshad, Rahima"],"institution":null,"degree_name":"Master's Thesis","degree_level":"Student thesis","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1994,"date_issued":"1994-11","date_published":"1994-11","updated_at":"2026-07-24T04:39:05Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"],"render_values":[{"text":"oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a","href":null,"code":true}]}]},"links":{"outbound_url":"https://pure.southwales.ac.uk/en/studentTheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Dilshad, Rahima"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["1994-11"]},{"key":"dc:date.issued","label":"Date","values":["1994-11"]},{"key":"dc:relation.isreferencedby","label":"Dc Relation Isreferencedby","values":["https://pure.southwales.ac.uk/en/studentTheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Student thesis"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["Master's Thesis"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a","https://pure.southwales.ac.uk/en/studentTheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://pure.southwales.ac.uk/files/2650686/R._Dilshad_1994_2064759.pdf"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Infrared spectroscopy has been used to determine thermodynamic parameters for the reaction between ethanol and acetone in CC14 and in the vapour phase in which a hydrogen-bonded complex is formed. In carbon tetrachloride, AHf^ = -15.3 kJ mol\"1 and ASf\"0\" = -50.8 J mol\"1 K\" 1 . These values are consistent with data reported in the literature for related alcohols. Equilibrium constants for the vapour phase reaction were not reproducible, possibly due to a combination of adsorption and pressure effects.The IR spectra of propionic and acetic acids was studied indilute CCl^ and for acetic acid (at low acid pressure) in gaseous argon mixtures. Bands were assigned to the monomer and dimer. Spectra confirm that carboxylic acids are much more strongly hydrogen-bonded than the corresponding alcohols. The IR spectra of acetic, propionic, butyric, benzoic, omethoxyland o-ethoxy benzoic, p-methoxyl and p-ethoxybenzoic and o-acetyl salicylic acids was studied in CCl^.The effect of inter and intramolecular hydrogen-bonding is discussed. Models of monomer and dimer carboxylic acids were constructed using the Chem-X computer modelling package(Chemical Design Ltd.). Molecular energies were generated for the most stable acid conformations. For o-methoxybenzoic acid, the variation of molecular energy with the degree of internal rotation for the four bonds for which internal rotation was feasible was plotted using Chem-X.The J-CAMP.DX file protocol was used to import IR spectra into the Chem-X package. The future potential of combining modelling and spectroscopic packages is discussed."]},{"key":"dc:title","label":"Title","values":["The study of proton-donor proton-acceptor interactions by infrared spectroscopy and computer modelling"]}]}],"canonical_facts":{"dc:creator":["Dilshad, Rahima"],"dc:date":["1994-11"],"dc:date.issued":["1994-11"],"dc:description.abstract":["Infrared spectroscopy has been used to determine thermodynamic parameters for the reaction between ethanol and acetone in CC14 and in the vapour phase in which a hydrogen-bonded complex is formed. In carbon tetrachloride, AHf^ = -15.3 kJ mol\"1 and ASf\"0\" = -50.8 J mol\"1 K\" 1 . These values are consistent with data reported in the literature for related alcohols. Equilibrium constants for the vapour phase reaction were not reproducible, possibly due to a combination of adsorption and pressure effects.The IR spectra of propionic and acetic acids was studied indilute CCl^ and for acetic acid (at low acid pressure) in gaseous argon mixtures. Bands were assigned to the monomer and dimer. Spectra confirm that carboxylic acids are much more strongly hydrogen-bonded than the corresponding alcohols. The IR spectra of acetic, propionic, butyric, benzoic, omethoxyland o-ethoxy benzoic, p-methoxyl and p-ethoxybenzoic and o-acetyl salicylic acids was studied in CCl^.The effect of inter and intramolecular hydrogen-bonding is discussed. Models of monomer and dimer carboxylic acids were constructed using the Chem-X computer modelling package(Chemical Design Ltd.). Molecular energies were generated for the most stable acid conformations. For o-methoxybenzoic acid, the variation of molecular energy with the degree of internal rotation for the four bonds for which internal rotation was feasible was plotted using Chem-X.The J-CAMP.DX file protocol was used to import IR spectra into the Chem-X package. The future potential of combining modelling and spectroscopic packages is discussed."],"dc:identifier":["oai:pure.atira.dk:studenttheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a","https://pure.southwales.ac.uk/en/studentTheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"],"dc:identifier.uri":["https://pure.southwales.ac.uk/files/2650686/R._Dilshad_1994_2064759.pdf"],"dc:language":["eng"],"dc:relation.isreferencedby":["https://pure.southwales.ac.uk/en/studentTheses/91662907-f8ec-41c2-a067-f9ba0bc77e3a"],"dc:title":["The study of proton-donor proton-acceptor interactions by infrared spectroscopy and computer modelling"],"dc:type":["Thesis"],"dc:type.qualificationlevel":["Student thesis"],"dc:type.qualificationname":["Master's Thesis"]},"updated_at":"2026-07-24T04:39:05Z"}