Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2749707725', 'doi': 'https://doi.org/10.1002/kin.21111', 'title': 'Thermochemistry and Kinetics of the Thermal Decomposition of 1‐Chlorohexane', 'display_name': 'Thermochemistry and Kinetics of the Thermal Decomposition of 1‐Chlorohexane', 'publication_year': 2017, 'publication_date': '2017-08-21', 'ids': {'openalex': 'https://openalex.org/W2749707725', 'doi': 'https://doi.org/10.1002/kin.21111', 'mag': '2749707725'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/kin.21111', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S207430280', 'display_name': 'International Journal of Chemical Kinetics', 'issn_l': '0538-8066', 'issn': ['0538-8066', '1097-4601'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref'], 'open_access': {'is_oa': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5011544396', 'display_name': 'Elizabeth Gaona Quiñonez', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I8379220', 'display_name': 'Universidad Nacional de Asunción', 'ror': 'https://ror.org/03f27y887', 'country_code': 'PY', 'type': 'education', 'lineage': ['https://openalex.org/I8379220']}], 'countries': ['PY'], 'is_corresponding': False, 'raw_author_name': 'Elizabeth Gaona Quiñonez', 'raw_affiliation_strings': ['Departamento de Química Facultad de Ciencias Exactas y Naturales Universidad Nacional de Asunción 2189 Campus Universitario San Lorenzo Paraguay'], 'affiliations': [{'raw_affiliation_string': 'Departamento de Química Facultad de Ciencias Exactas y Naturales Universidad Nacional de Asunción 2189 Campus Universitario San Lorenzo Paraguay', 'institution_ids': ['https://openalex.org/I8379220']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5062534744', 'display_name': 'María E. Tucceri', 'orcid': 'https://orcid.org/0000-0003-2259-122X'}, 'institutions': [{'id': 'https://openalex.org/I151201029', 'display_name': 'Consejo Nacional de Investigaciones Científicas y Técnicas', 'ror': 'https://ror.org/03cqe8w59', 'country_code': 'AR', 'type': 'government', 'lineage': ['https://openalex.org/I151201029', 'https://openalex.org/I4210123736', 'https://openalex.org/I4387155568']}, {'id': 'https://openalex.org/I4210120094', 'display_name': 'Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas', 'ror': 'https://ror.org/02t6gq889', 'country_code': 'AR', 'type': 'education', 'lineage': ['https://openalex.org/I151201029', 'https://openalex.org/I4210120094', 'https://openalex.org/I4210123736', 'https://openalex.org/I4210138160', 'https://openalex.org/I4387155568', 'https://openalex.org/I874386039']}, {'id': 'https://openalex.org/I874386039', 'display_name': 'Universidad Nacional de La Plata', 'ror': 'https://ror.org/01tjs6929', 'country_code': 'AR', 'type': 'education', 'lineage': ['https://openalex.org/I874386039']}], 'countries': ['AR'], 'is_corresponding': True, 'raw_author_name': 'María Eugenia Tucceri', 'raw_affiliation_strings': ['Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA) Departamento de Química Facultad de Ciencias Exactas Universidad Nacional de La Plata, CONICET 1900 La Plata Argentina'], 'affiliations': [{'raw_affiliation_string': 'Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA) Departamento de Química Facultad de Ciencias Exactas Universidad Nacional de La Plata, CONICET 1900 La Plata Argentina', 'institution_ids': ['https://openalex.org/I151201029', 'https://openalex.org/I4210120094', 'https://openalex.org/I874386039']}]}], 'institution_assertions': [], 'countries_distinct_count': 2, 'institutions_distinct_count': 4, 'corresponding_author_ids': ['https://openalex.org/A5062534744'], 'corresponding_institution_ids': ['https://openalex.org/I151201029', 'https://openalex.org/I4210120094', 'https://openalex.org/I874386039'], 'apc_list': {'value': 3350, 'currency': 'USD', 'value_usd': 3350, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.21, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 2, 'citation_normalized_percentile': {'value': 0.355323, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 71, 'max': 75}, 'biblio': {'volume': '49', 'issue': '10', 'first_page': '743', 'last_page': '751'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T12852', 'display_name': 'Chemical Thermodynamics and Molecular Structure', 'score': 0.9983, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T12852', 'display_name': 'Chemical Thermodynamics and Molecular Structure', 'score': 0.9983, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.9981, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10075', 'display_name': 'Atmospheric chemistry and aerosols', 'score': 0.9971, 'subfield': {'id': 'https://openalex.org/subfields/1902', 'display_name': 'Atmospheric Science'}, 'field': {'id': 'https://openalex.org/fields/19', 'display_name': 'Earth and Planetary Sciences'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/isodesmic-reaction', 'display_name': 'Isodesmic reaction', 'score': 0.98190606}, {'id': 'https://openalex.org/keywords/thermochemistry', 'display_name': 'Thermochemistry', 'score': 0.75764745}, {'id': 'https://openalex.org/keywords/transition-state-theory', 'display_name': 'Transition state theory', 'score': 0.6344422}], 'concepts': [{'id': 'https://openalex.org/C144557053', 'wikidata': 'https://www.wikidata.org/wiki/Q498946', 'display_name': 'Isodesmic reaction', 'level': 3, 'score': 0.98190606}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.90301615}, {'id': 'https://openalex.org/C29563950', 'wikidata': 'https://www.wikidata.org/wiki/Q183410', 'display_name': 'Thermochemistry', 'level': 2, 'score': 0.75764745}, {'id': 'https://openalex.org/C160434732', 'wikidata': 'https://www.wikidata.org/wiki/Q2611095', 'display_name': 'Thermal decomposition', 'level': 2, 'score': 0.7288878}, {'id': 'https://openalex.org/C57476982', 'wikidata': 'https://www.wikidata.org/wiki/Q582857', 'display_name': 'Transition state theory', 'level': 4, 'score': 0.6344422}, {'id': 'https://openalex.org/C124681953', 'wikidata': 'https://www.wikidata.org/wiki/Q339062', 'display_name': 'Decomposition', 'level': 2, 'score': 0.61032784}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.59692883}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.5863329}, {'id': 'https://openalex.org/C147368240', 'wikidata': 'https://www.wikidata.org/wiki/Q721706', 'display_name': 'Standard enthalpy of formation', 'level': 2, 'score': 0.5537803}, {'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.53756106}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.49793315}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.47549236}, {'id': 'https://openalex.org/C148898269', 'wikidata': 'https://www.wikidata.org/wiki/Q1108792', 'display_name': 'Kinetics', 'level': 2, 'score': 0.45523077}, {'id': 'https://openalex.org/C93391505', 'wikidata': 'https://www.wikidata.org/wiki/Q658700', 'display_name': 'Reaction rate constant', 'level': 3, 'score': 0.42643028}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.15086204}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/kin.21111', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S207430280', 'display_name': 'International Journal of Chemical Kinetics', 'issn_l': '0538-8066', 'issn': ['0538-8066', '1097-4601'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'score': 0.59, 'id': 'https://metadata.un.org/sdg/6', 'display_name': 'Clean water and sanitation'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 34, 'referenced_works': ['https://openalex.org/W1583657746', 'https://openalex.org/W1722411217', 'https://openalex.org/W1971456301', 'https://openalex.org/W1972481090', 'https://openalex.org/W1981484514', 'https://openalex.org/W1984768821', 'https://openalex.org/W1989771491', 'https://openalex.org/W1998508329', 'https://openalex.org/W2008990936', 'https://openalex.org/W2018883217', 'https://openalex.org/W2023271753', 'https://openalex.org/W2026980390', 'https://openalex.org/W2044006208', 'https://openalex.org/W2048947756', 'https://openalex.org/W2052929246', 'https://openalex.org/W2069818455', 'https://openalex.org/W2072057537', 'https://openalex.org/W2075711588', 'https://openalex.org/W2081305936', 'https://openalex.org/W2083397857', 'https://openalex.org/W2085938622', 'https://openalex.org/W2086730200', 'https://openalex.org/W2086957099', 'https://openalex.org/W2088902741', 'https://openalex.org/W2093444995', 'https://openalex.org/W2138507512', 'https://openalex.org/W2142431441', 'https://openalex.org/W2143981217', 'https://openalex.org/W2150697053', 'https://openalex.org/W2171445884', 'https://openalex.org/W2320133803', 'https://openalex.org/W2322132712', 'https://openalex.org/W2325184984', 'https://openalex.org/W4233674433'], 'related_works': ['https://openalex.org/W3080347207', 'https://openalex.org/W3048193627', 'https://openalex.org/W3047389697', 'https://openalex.org/W2404953341', 'https://openalex.org/W2335755903', 'https://openalex.org/W2077387189', 'https://openalex.org/W2025261352', 'https://openalex.org/W2021015581', 'https://openalex.org/W1988128748', 'https://openalex.org/W1978295948'], 'abstract_inverted_index': {'ABSTRACT': [0], 'A': [1], 'theoretical': [2], 'kinetic': [3], 'study': [4], 'of': [5, 9, 46, 71, 83, 88, 131, 146, 151, 183], 'the': [6, 39, 47, 53, 68, 76, 81, 86, 124, 129, 132, 138, 143], 'thermal': [7, 69], 'decomposition': [8, 70], '1‐chlorohexane': [10, 72, 159], 'in': [11], 'gas': [12], 'phase': [13], 'between': [14], '600': [15], 'and': [16, 23, 43, 52, 59, 75, 137, 160, 177], '1000': [17], 'K': [18, 150], 'was': [19, 126], 'performed.': [20], 'Transition‐state': [21], 'theory': [22, 27, 50], 'unimolecular': [24], 'reaction': [25, 65, 77, 125], 'rate': [26, 94, 135], 'were': [28, 61, 73, 173], 'combined': [29], 'with': [30, 85], 'molecular': [31], 'information': [32], 'provided': [33], 'by': [34], 'quantum': [35], 'chemical': [36], 'calculations.': [37], 'Particularly,': [38], 'B3LYP,': [40], 'BMK,': [41], 'M05–2X,': [42], 'M06–2X': [44], 'formulations': [45], 'density': [48], 'functional': [49], '(DFT)': [51], 'high‐level': [54], 'ab': [55], 'initio': [56], 'methods': [57], 'G3B3': [58], 'G4': [60], 'employed.': [62], 'The': [63, 90, 120], 'possible': [64], 'channels': [66], 'for': [67, 158, 167], 'investigated,': [74], 'takes': [78], 'place': [79], 'through': [80], 'elimination': [82], 'HCl': [84], 'formation': [87, 147], '1‐hexene.': [89], 'derived': [91, 174], 'high‐pressure': [92], 'limit': [93, 134], 'coefficients': [95, 136], 'are': [96], 'k': [97], '∞': [98], '(600–1000': [99], 'K)': [100], '=': [101], '(8': [102], '±': [103, 109, 153, 162], '5)': [104], '×': [105], '10': [106], '13': [107, 171], 'exp[‐((56.7': [108], '0.4)': [110], 'kcal': [111, 155, 164], 'mol': [112, 156, 165], '−1': [113, 118, 157, 166], '/': [114], 'RT': [115], ')]': [116], 's': [117], '.': [119], 'pressure': [121], 'effect': [122], 'over': [123], 'analyzed': [127], 'from': [128, 175], 'calculation': [130], 'low‐pressure': [133], 'falloff': [139], 'curves.': [140], 'In': [141], 'addition,': [142], 'standard': [144], 'enthalpies': [145], 'at': [148, 180], '298': [149], '−46.9': [152], '1.5': [154, 163], '5.8': [161], 'C': [168], '6': [169], 'H': [170], 'radical': [172], 'isodesmic': [176], 'isogiric': [178], 'reactions': [179], 'high': [181], 'levels': [182], 'theory.': [184]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2749707725', 'counts_by_year': [{'year': 2020, 'cited_by_count': 1}, {'year': 2018, 'cited_by_count': 1}], 'updated_date': '2024-12-15T06:58:41.908347', 'created_date': '2017-08-31'}