Publication Information

{'id': 'https://openalex.org/W2791814134', 'doi': 'https://doi.org/10.1021/acs.jpca.7b12094', 'title': 'Computational Study on N–N Homolytic Bond Dissociation Enthalpies of Hydrazine Derivatives', 'display_name': 'Computational Study on N–N Homolytic Bond Dissociation Enthalpies of Hydrazine Derivatives', 'publication_year': 2018, 'publication_date': '2018-02-22', 'ids': {'openalex': 'https://openalex.org/W2791814134', 'doi': 'https://doi.org/10.1021/acs.jpca.7b12094', 'mag': '2791814134', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/29470086'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/acs.jpca.7b12094', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S146709414', 'display_name': 'The Journal of Physical Chemistry A', 'issn_l': '1089-5639', 'issn': ['1089-5639', '1520-5215'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], '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/A5007058095', 'display_name': 'Yuanyuan Zheng', 'orcid': 'https://orcid.org/0000-0002-1788-0951'}, 'institutions': [{'id': 'https://openalex.org/I141962983', 'display_name': 'Shanghai University of Engineering Science', 'ror': 'https://ror.org/0557b9y08', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I141962983']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Yuanyuan Zheng', 'raw_affiliation_strings': ['College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China'], 'affiliations': [{'raw_affiliation_string': 'College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China', 'institution_ids': ['https://openalex.org/I141962983']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5103065332', 'display_name': 'Wenrui Zheng', 'orcid': 'https://orcid.org/0000-0003-0894-1430'}, 'institutions': [{'id': 'https://openalex.org/I141962983', 'display_name': 'Shanghai University of Engineering Science', 'ror': 'https://ror.org/0557b9y08', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I141962983']}], 'countries': ['CN'], 'is_corresponding': True, 'raw_author_name': 'Wenrui Zheng', 'raw_affiliation_strings': ['College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China'], 'affiliations': [{'raw_affiliation_string': 'College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China', 'institution_ids': ['https://openalex.org/I141962983']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5042344734', 'display_name': 'Jiaoyang Wang', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I141962983', 'display_name': 'Shanghai University of Engineering Science', 'ror': 'https://ror.org/0557b9y08', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I141962983']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Jiaoyang Wang', 'raw_affiliation_strings': ['College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China'], 'affiliations': [{'raw_affiliation_string': 'College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China', 'institution_ids': ['https://openalex.org/I141962983']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5054391071', 'display_name': 'Hui‐Fang Chang', 'orcid': 'https://orcid.org/0000-0002-5009-2025'}, 'institutions': [{'id': 'https://openalex.org/I141962983', 'display_name': 'Shanghai University of Engineering Science', 'ror': 'https://ror.org/0557b9y08', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I141962983']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Huifang Chang', 'raw_affiliation_strings': ['College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China'], 'affiliations': [{'raw_affiliation_string': 'College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China', 'institution_ids': ['https://openalex.org/I141962983']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5113897643', 'display_name': 'Danfeng Zhu', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I141962983', 'display_name': 'Shanghai University of Engineering Science', 'ror': 'https://ror.org/0557b9y08', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I141962983']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Danfeng Zhu', 'raw_affiliation_strings': ['College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China'], 'affiliations': [{'raw_affiliation_string': 'College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China', 'institution_ids': ['https://openalex.org/I141962983']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': ['https://openalex.org/A5103065332'], 'corresponding_institution_ids': ['https://openalex.org/I141962983'], 'apc_list': None, 'apc_paid': None, 'fwci': 0.909, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 12, 'citation_normalized_percentile': {'value': 0.438118, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 86, 'max': 87}, 'biblio': {'volume': '122', 'issue': '10', 'first_page': '2764', 'last_page': '2780'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T12852', 'display_name': 'Chemical Thermodynamics and Molecular Structure', 'score': 0.9998, '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': 0.9998, '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/T13013', 'display_name': 'Free Radicals and Antioxidants', 'score': 0.9997, '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': 0.9987, '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'}}], 'keywords': [{'id': 'https://openalex.org/keywords/bond-dissociation-energy', 'display_name': 'Bond-dissociation energy', 'score': 0.7451206}, {'id': 'https://openalex.org/keywords/natural-bond-orbital', 'display_name': 'Natural bond orbital', 'score': 0.7334608}, {'id': 'https://openalex.org/keywords/homolysis', 'display_name': 'Homolysis', 'score': 0.6969913}], 'concepts': [{'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.8297398}, {'id': 'https://openalex.org/C62396407', 'wikidata': 'https://www.wikidata.org/wiki/Q863696', 'display_name': 'Bond-dissociation energy', 'level': 3, 'score': 0.7451206}, {'id': 'https://openalex.org/C130188946', 'wikidata': 'https://www.wikidata.org/wiki/Q4391470', 'display_name': 'Natural bond orbital', 'level': 3, 'score': 0.7334608}, {'id': 'https://openalex.org/C175689099', 'wikidata': 'https://www.wikidata.org/wiki/Q908109', 'display_name': 'Homolysis', 'level': 3, 'score': 0.6969913}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.6449985}, {'id': 'https://openalex.org/C102931765', 'wikidata': 'https://www.wikidata.org/wiki/Q189673', 'display_name': 'Dissociation (chemistry)', 'level': 2, 'score': 0.49647218}, {'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.4816119}, {'id': 'https://openalex.org/C2778689049', 'wikidata': 'https://www.wikidata.org/wiki/Q898422', 'display_name': 'Substituent', 'level': 2, 'score': 0.46637517}, {'id': 'https://openalex.org/C124600460', 'wikidata': 'https://www.wikidata.org/wiki/Q842809', 'display_name': 'Bond order', 'level': 4, 'score': 0.4570501}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.44976032}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.31236756}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.3050534}, {'id': 'https://openalex.org/C155860418', 'wikidata': 'https://www.wikidata.org/wiki/Q863695', 'display_name': 'Bond length', 'level': 3, 'score': 0.28741536}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.22567499}, {'id': 'https://openalex.org/C139066938', 'wikidata': 'https://www.wikidata.org/wiki/Q185056', 'display_name': 'Radical', 'level': 2, 'score': 0.19162872}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/acs.jpca.7b12094', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S146709414', 'display_name': 'The Journal of Physical Chemistry A', 'issn_l': '1089-5639', 'issn': ['1089-5639', '1520-5215'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/29470086', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I1299303238', 'host_organization_name': 'National Institutes of Health', 'host_organization_lineage': ['https://openalex.org/I1299303238'], 'host_organization_lineage_names': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [], 'grants': [{'funder': 'https://openalex.org/F4320325029', 'funder_display_name': 'Shanghai University of Engineering and Science', 'award_id': '17KY0409'}], 'datasets': [], 'versions': [], 'referenced_works_count': 104, 'referenced_works': ['https://openalex.org/W1603797292', 'https://openalex.org/W1965725481', 'https://openalex.org/W1971692765', 'https://openalex.org/W1971999098', 'https://openalex.org/W1972085730', 'https://openalex.org/W1976907378', 'https://openalex.org/W1979760928', 'https://openalex.org/W1981174685', 'https://openalex.org/W1989363688', 'https://openalex.org/W1993719722', 'https://openalex.org/W1995000974', 'https://openalex.org/W1998725642', 'https://openalex.org/W1998866028', 'https://openalex.org/W1998915080', 'https://openalex.org/W2000500972', 'https://openalex.org/W2000798385', 'https://openalex.org/W2000937707', 'https://openalex.org/W2004977100', 'https://openalex.org/W2005802481', 'https://openalex.org/W2008192323', 'https://openalex.org/W2014056609', 'https://openalex.org/W2016413308', 'https://openalex.org/W2017291308', 'https://openalex.org/W2020381875', 'https://openalex.org/W2021065947', 'https://openalex.org/W2023271753', 'https://openalex.org/W2028356410', 'https://openalex.org/W2030687437', 'https://openalex.org/W2037076970', 'https://openalex.org/W2037641477', 'https://openalex.org/W2038767330', 'https://openalex.org/W2039827935', 'https://openalex.org/W2040195084', 'https://openalex.org/W2042265230', 'https://openalex.org/W2044591029', 'https://openalex.org/W2046706152', 'https://openalex.org/W2058676923', 'https://openalex.org/W2060911183', 'https://openalex.org/W2062852634', 'https://openalex.org/W2063549773', 'https://openalex.org/W2070036247', 'https://openalex.org/W2074765647', 'https://openalex.org/W2075711588', 'https://openalex.org/W2075730114', 'https://openalex.org/W2077410458', 'https://openalex.org/W2079086761', 'https://openalex.org/W2082276184', 'https://openalex.org/W2084519147', 'https://openalex.org/W2086277022', 'https://openalex.org/W2086505034', 'https://openalex.org/W2087235672', 'https://openalex.org/W2091520039', 'https://openalex.org/W2092157292', 'https://openalex.org/W2095141100', 'https://openalex.org/W2105722596', 'https://openalex.org/W2105859250', 'https://openalex.org/W2114860804', 'https://openalex.org/W2119079616', 'https://openalex.org/W2127512870', 'https://openalex.org/W2127513957', 'https://openalex.org/W2135261522', 'https://openalex.org/W2136428466', 'https://openalex.org/W2142496784', 'https://openalex.org/W2148944432', 'https://openalex.org/W2149510907', 'https://openalex.org/W2150225013', 'https://openalex.org/W2150697053', 'https://openalex.org/W2152991917', 'https://openalex.org/W2157883438', 'https://openalex.org/W2165905047', 'https://openalex.org/W2171445884', 'https://openalex.org/W2201449649', 'https://openalex.org/W2211817825', 'https://openalex.org/W2297057104', 'https://openalex.org/W2315680293', 'https://openalex.org/W2315785545', 'https://openalex.org/W2319564194', 'https://openalex.org/W2320609689', 'https://openalex.org/W2321941293', 'https://openalex.org/W2323673651', 'https://openalex.org/W2325976850', 'https://openalex.org/W2328120100', 'https://openalex.org/W2329650873', 'https://openalex.org/W2330491744', 'https://openalex.org/W2330802438', 'https://openalex.org/W2333103724', 'https://openalex.org/W2396650259', 'https://openalex.org/W2414257167', 'https://openalex.org/W2422726141', 'https://openalex.org/W2473002856', 'https://openalex.org/W2532601458', 'https://openalex.org/W2572351526', 'https://openalex.org/W2584071331', 'https://openalex.org/W2764886111', 'https://openalex.org/W2766395668', 'https://openalex.org/W2950894945', 'https://openalex.org/W2951023171', 'https://openalex.org/W2951129305', 'https://openalex.org/W2951228030', 'https://openalex.org/W2951256698', 'https://openalex.org/W2951286581', 'https://openalex.org/W3206606417', 'https://openalex.org/W607633194', 'https://openalex.org/W790173455'], 'related_works': ['https://openalex.org/W2951472156', 'https://openalex.org/W2389266490', 'https://openalex.org/W2382930518', 'https://openalex.org/W2381865497', 'https://openalex.org/W2024662799', 'https://openalex.org/W2012963079', 'https://openalex.org/W1974098929', 'https://openalex.org/W1973888884', 'https://openalex.org/W1947084865', 'https://openalex.org/W129679739'], 'abstract_inverted_index': {'The': [0, 93], 'hydrazine': [1, 118], 'derivatives': [2, 119], 'have': [3], 'been': [4], 'regarded': [5], 'as': [6, 39, 127, 129, 152, 154], 'the': [7, 15, 26, 30, 43, 51, 86, 98, 103, 112, 130, 139, 144, 147, 155, 167, 170], 'important': [8, 23], 'building': [9], 'blocks': [10], 'in': [11, 35, 135, 162], 'organic': [12, 18], 'chemistry': [13], 'for': [14, 84], 'synthesis': [16], 'of': [17, 29, 32, 54, 89, 108, 116, 157, 169], 'N-containing': [19], 'compounds.': [20, 92], 'It': [21], 'is': [22], 'to': [24, 164], 'understand': [25, 166], 'structure-activity': [27], 'relationship': [28], 'thermodynamics': [31], 'N-N': [33, 52, 87, 113, 171], 'bonds,': [34], 'particular,': [36], 'their': [37], 'strength': [38], 'measured': [40], 'by': [41, 58, 137], 'using': [42, 138], 'homolytic': [44], 'bond': [45, 149], 'dissociation': [46], 'enthalpies': [47], '(BDEs).': [48], 'We': [49], 'calculated': [50], 'BDEs': [53, 88], '13': [55], 'organonitrogen': [56, 91], 'compounds': [57], 'eight': [59], 'composite': [60], 'high-level': [61], 'ab': [62], 'initio': [63], 'methods': [64, 81], 'including': [65, 120, 146], 'G3,': [66], 'G3B3,': [67], 'G4,': [68], 'G4MP2,': [69], 'CBS-QB3,': [70], 'ROCBS-QB3,': [71], 'CBS-Q,': [72], 'and': [73, 125], 'CBS-APNO.': [74], 'Then': [75], '25': [76], 'density': [77], 'functional': [78], 'theory': [79], '(DFT)': [80], 'were': [82, 133, 160], 'selected': [83], 'calculating': [85], '58': [90], 'M05-2X': [94, 140], 'method': [95], 'can': [96], 'provide': [97], 'most': [99], 'accurate': [100], 'results': [101], 'with': [102], 'smallest': [104], 'root-mean-square': [105], 'error': [106], '(RMSE)': [107], '8.9': [109], 'kJ/mol.': [110], 'Subsequently,': [111], 'BDE': [114, 172], 'predictions': [115], 'different': [117], 'cycloalkylhydrazines,': [121], 'N-heterocyclic': [122], 'hydrazines,': [123], 'arylhydrazines,': [124], 'hydrazides': [126], 'well': [128, 153], 'substituent': [131], 'effects': [132], 'investigated': [134], 'detail': [136], 'method.': [141], 'In': [142], 'addition,': [143], 'analysis': [145], 'natural': [148], 'orbital': [150], '(NBO)': [151], 'energies': [156], 'frontier': [158], 'orbitals': [159], 'performed': [161], 'order': [163], 'further': [165], 'essence': [168], 'change': [173], 'patterns.': [174]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2791814134', 'counts_by_year': [{'year': 2023, 'cited_by_count': 3}, {'year': 2021, 'cited_by_count': 5}, {'year': 2020, 'cited_by_count': 4}], 'updated_date': '2024-12-09T01:08:55.613236', 'created_date': '2018-03-29'}