Publication Information

{'id': 'https://openalex.org/W2030553189', 'doi': 'https://doi.org/10.1002/1521-3765(20020517)8:10<2324::aid-chem2324>3.0.co;2-x', 'title': 'Valence-Shell Charge Concentrations and Electron Delocalization in Alkyllithium Complexes: Negative Hyperconjugation and Agostic Bonding', 'display_name': 'Valence-Shell Charge Concentrations and Electron Delocalization in Alkyllithium Complexes: Negative Hyperconjugation and Agostic Bonding', 'publication_year': 2002, 'publication_date': '2002-05-17', 'ids': {'openalex': 'https://openalex.org/W2030553189', 'doi': 'https://doi.org/10.1002/1521-3765(20020517)8:10<2324::aid-chem2324>3.0.co;2-x', 'mag': '2030553189', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/12012416'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/1521-3765(20020517)8:10<2324::aid-chem2324>3.0.co;2-x', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S68911691', 'display_name': 'Chemistry - A European Journal', 'issn_l': '0947-6539', 'issn': ['0947-6539', '1521-3765'], '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', '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/A5077443656', 'display_name': 'Wolfgang Scherer', 'orcid': 'https://orcid.org/0000-0002-9307-082X'}, 'institutions': [{'id': 'https://openalex.org/I62916508', 'display_name': 'Technical University of Munich', 'ror': 'https://ror.org/02kkvpp62', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I62916508']}], 'countries': ['DE'], 'is_corresponding': False, 'raw_author_name': 'Wolfgang Scherer', 'raw_affiliation_strings': ['Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473'], 'affiliations': [{'raw_affiliation_string': 'Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473', 'institution_ids': ['https://openalex.org/I62916508']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5031787809', 'display_name': 'Peter Sirsch', 'orcid': 'https://orcid.org/0000-0002-7816-7762'}, 'institutions': [{'id': 'https://openalex.org/I62916508', 'display_name': 'Technical University of Munich', 'ror': 'https://ror.org/02kkvpp62', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I62916508']}], 'countries': ['DE'], 'is_corresponding': False, 'raw_author_name': 'Peter Sirsch', 'raw_affiliation_strings': ['Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473'], 'affiliations': [{'raw_affiliation_string': 'Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473', 'institution_ids': ['https://openalex.org/I62916508']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5057551133', 'display_name': 'Dmitry Shorokhov', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I62916508', 'display_name': 'Technical University of Munich', 'ror': 'https://ror.org/02kkvpp62', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I62916508']}], 'countries': ['DE'], 'is_corresponding': False, 'raw_author_name': 'Dmitry Shorokhov', 'raw_affiliation_strings': ['Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473'], 'affiliations': [{'raw_affiliation_string': 'Anorganisch-chemisches Institut Technische Universität München Lichtenbergstrasse 4, 85747 Garching bei München (Germany) Fax: (+49)\u200989-289-13473', 'institution_ids': ['https://openalex.org/I62916508']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5047289068', 'display_name': 'G. Sean McGrady', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I183935753', 'display_name': "King's College London", 'ror': 'https://ror.org/0220mzb33', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I124357947', 'https://openalex.org/I183935753']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'G. Sean McGrady', 'raw_affiliation_strings': ["Department of Chemistry, King's College London Strand, WC2R 2LS, UK"], 'affiliations': [{'raw_affiliation_string': "Department of Chemistry, King's College London Strand, WC2R 2LS, UK", 'institution_ids': ['https://openalex.org/I183935753']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5004025284', 'display_name': 'Sax A. Mason', 'orcid': 'https://orcid.org/0000-0002-1489-8806'}, 'institutions': [{'id': 'https://openalex.org/I4210113448', 'display_name': 'Institut Laue-Langevin', 'ror': 'https://ror.org/01xtjs520', 'country_code': 'FR', 'type': 'facility', 'lineage': ['https://openalex.org/I4210113448']}], 'countries': ['FR'], 'is_corresponding': False, 'raw_author_name': 'Sax A. Mason', 'raw_affiliation_strings': ['Institut Laue-Langevin, BP156 38042 Grenoble cedex 9, France'], 'affiliations': [{'raw_affiliation_string': 'Institut Laue-Langevin, BP156 38042 Grenoble cedex 9, France', 'institution_ids': ['https://openalex.org/I4210113448']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5010517635', 'display_name': 'Michael G. Gardiner', 'orcid': 'https://orcid.org/0000-0001-6373-4253'}, 'institutions': [{'id': 'https://openalex.org/I129801699', 'display_name': 'University of Tasmania', 'ror': 'https://ror.org/01nfmeh72', 'country_code': 'AU', 'type': 'education', 'lineage': ['https://openalex.org/I129801699']}], 'countries': ['AU'], 'is_corresponding': False, 'raw_author_name': 'Michael G. Gardiner', 'raw_affiliation_strings': ['School of Chemistry, University of Tasmania, GPO Box 252-75, Hobart, TAS 7001, Australia'], 'affiliations': [{'raw_affiliation_string': 'School of Chemistry, University of Tasmania, GPO Box 252-75, Hobart, TAS 7001, Australia', 'institution_ids': ['https://openalex.org/I129801699']}]}], 'institution_assertions': [], 'countries_distinct_count': 4, 'institutions_distinct_count': 4, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 4640, 'currency': 'USD', 'value_usd': 4640, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 5.053, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 97, 'citation_normalized_percentile': {'value': 0.953151, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 96, 'max': 97}, 'biblio': {'volume': '8', 'issue': '10', 'first_page': '2324', 'last_page': '2334'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11298', 'display_name': 'Aromaticity in Organic Molecules and Materials', 'score': 0.9996, '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/T11298', 'display_name': 'Aromaticity in Organic Molecules and Materials', 'score': 0.9996, '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/T12228', 'display_name': 'Organometallic Chemistry and Metalation', 'score': 0.9992, '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/T10798', 'display_name': 'Noncovalent Interactions in Molecular Crystals and Supramolecular Chemistry', 'score': 0.999, 'subfield': {'id': 'https://openalex.org/subfields/1606', 'display_name': 'Physical and Theoretical Chemistry'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/agostic-interaction', 'display_name': 'Agostic interaction', 'score': 0.91791046}, {'id': 'https://openalex.org/keywords/hyperconjugation', 'display_name': 'Hyperconjugation', 'score': 0.8274267}, {'id': 'https://openalex.org/keywords/lone-pair', 'display_name': 'Lone pair', 'score': 0.73717684}, {'id': 'https://openalex.org/keywords/electron-delocalization', 'display_name': 'Electron Delocalization', 'score': 0.571501}, {'id': 'https://openalex.org/keywords/valence-electron', 'display_name': 'Valence electron', 'score': 0.5120938}, {'id': 'https://openalex.org/keywords/halogen-bonding', 'display_name': 'Halogen Bonding', 'score': 0.504652}], 'concepts': [{'id': 'https://openalex.org/C70050531', 'wikidata': 'https://www.wikidata.org/wiki/Q899089', 'display_name': 'Delocalized electron', 'level': 2, 'score': 0.9266572}, {'id': 'https://openalex.org/C188328357', 'wikidata': 'https://www.wikidata.org/wiki/Q395765', 'display_name': 'Agostic interaction', 'level': 3, 'score': 0.91791046}, {'id': 'https://openalex.org/C177186529', 'wikidata': 'https://www.wikidata.org/wiki/Q899217', 'display_name': 'Hyperconjugation', 'level': 3, 'score': 0.8274267}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.77911377}, {'id': 'https://openalex.org/C46000676', 'wikidata': 'https://www.wikidata.org/wiki/Q804644', 'display_name': 'Lone pair', 'level': 3, 'score': 0.73717684}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.65909237}, {'id': 'https://openalex.org/C38649801', 'wikidata': 'https://www.wikidata.org/wiki/Q107414', 'display_name': 'Valence electron', 'level': 3, 'score': 0.5120938}, {'id': 'https://openalex.org/C168900304', 'wikidata': 'https://www.wikidata.org/wiki/Q171407', 'display_name': 'Valence (chemistry)', 'level': 2, 'score': 0.49564493}, {'id': 'https://openalex.org/C8010536', 'wikidata': 'https://www.wikidata.org/wiki/Q160398', 'display_name': 'Crystallography', 'level': 1, 'score': 0.48901066}, {'id': 'https://openalex.org/C58312451', 'wikidata': 'https://www.wikidata.org/wiki/Q4817200', 'display_name': 'Atom (system on chip)', 'level': 2, 'score': 0.45867166}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.41096866}, {'id': 'https://openalex.org/C147120987', 'wikidata': 'https://www.wikidata.org/wiki/Q2225', 'display_name': 'Electron', 'level': 2, 'score': 0.35344917}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.13556731}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.12227368}, {'id': 'https://openalex.org/C544153396', 'wikidata': 'https://www.wikidata.org/wiki/Q11426', 'display_name': 'Metal', 'level': 2, 'score': 0.11441937}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.06714499}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C149635348', 'wikidata': 'https://www.wikidata.org/wiki/Q193040', 'display_name': 'Embedded system', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/1521-3765(20020517)8:10<2324::aid-chem2324>3.0.co;2-x', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S68911691', 'display_name': 'Chemistry - A European Journal', 'issn_l': '0947-6539', 'issn': ['0947-6539', '1521-3765'], '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}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/12012416', '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': [], 'datasets': ['https://openalex.org/W4397280266', 'https://openalex.org/W4397197536', 'https://openalex.org/W4397195270'], 'versions': [], 'referenced_works_count': 78, 'referenced_works': ['https://openalex.org/W1517732926', 'https://openalex.org/W1524660474', 'https://openalex.org/W1539796472', 'https://openalex.org/W1574356778', 'https://openalex.org/W1624531027', 'https://openalex.org/W1849413563', 'https://openalex.org/W1964628616', 'https://openalex.org/W1968650347', 'https://openalex.org/W1971275758', 'https://openalex.org/W1973860060', 'https://openalex.org/W1974332928', 'https://openalex.org/W1975708211', 'https://openalex.org/W1978273291', 'https://openalex.org/W1981821912', 'https://openalex.org/W1984503216', 'https://openalex.org/W1987098963', 'https://openalex.org/W1989389552', 'https://openalex.org/W1989890074', 'https://openalex.org/W1994932509', 'https://openalex.org/W2004347094', 'https://openalex.org/W2004608515', 'https://openalex.org/W2005812580', 'https://openalex.org/W2005873002', 'https://openalex.org/W2009399730', 'https://openalex.org/W2010880322', 'https://openalex.org/W2010965728', 'https://openalex.org/W2011352819', 'https://openalex.org/W2017087307', 'https://openalex.org/W2021630428', 'https://openalex.org/W2022615303', 'https://openalex.org/W2023045222', 'https://openalex.org/W2023271753', 'https://openalex.org/W2024612447', 'https://openalex.org/W2027436047', 'https://openalex.org/W2027522800', 'https://openalex.org/W2033086110', 'https://openalex.org/W2033365705', 'https://openalex.org/W2037308395', 'https://openalex.org/W2037925673', 'https://openalex.org/W2037930032', 'https://openalex.org/W2039673589', 'https://openalex.org/W2039850166', 'https://openalex.org/W2050400553', 'https://openalex.org/W2054784126', 'https://openalex.org/W2055325652', 'https://openalex.org/W2056602504', 'https://openalex.org/W2058521792', 'https://openalex.org/W2067227961', 'https://openalex.org/W2068975370', 'https://openalex.org/W2070677923', 'https://openalex.org/W2070746294', 'https://openalex.org/W2075178075', 'https://openalex.org/W2081012411', 'https://openalex.org/W2081504104', 'https://openalex.org/W2084135083', 'https://openalex.org/W2086803729', 'https://openalex.org/W2093267396', 'https://openalex.org/W2119150442', 'https://openalex.org/W2123504509', 'https://openalex.org/W2125816692', 'https://openalex.org/W2127879793', 'https://openalex.org/W2129028579', 'https://openalex.org/W2129987209', 'https://openalex.org/W2135446382', 'https://openalex.org/W2142775980', 'https://openalex.org/W2143981217', 'https://openalex.org/W2144332006', 'https://openalex.org/W2163844500', 'https://openalex.org/W2463778430', 'https://openalex.org/W2494370918', 'https://openalex.org/W2611453117', 'https://openalex.org/W2912671364', 'https://openalex.org/W2951724451', 'https://openalex.org/W3004493788', 'https://openalex.org/W3011585373', 'https://openalex.org/W373661721', 'https://openalex.org/W4285719527', 'https://openalex.org/W942313901'], 'related_works': ['https://openalex.org/W60615679', 'https://openalex.org/W4200057989', 'https://openalex.org/W2921465848', 'https://openalex.org/W2167909904', 'https://openalex.org/W2109258941', 'https://openalex.org/W2042171122', 'https://openalex.org/W2030553189', 'https://openalex.org/W1993533321', 'https://openalex.org/W1972888068', 'https://openalex.org/W1970903557'], 'abstract_inverted_index': {'In': [0, 135], 'this': [1, 153], 'paper': [2], 'we': [3, 22, 143], 'present': [4], 'the': [5, 14, 45, 54, 58, 66, 70, 77, 80, 84, 89, 103, 107, 112, 118, 129, 136, 172, 175, 184], 'results': [6], 'of': [7, 29, 44, 57, 79, 88, 102, 117, 138, 152, 174, 183, 186], 'density': [8, 47], 'functional': [9], 'theory': [10], '(DFT)': [11], 'calculations': [12, 35], 'on': [13], 'ethyl': [15], 'ligand': [16], 'and': [17, 36, 39, 72, 124, 155, 171, 188, 194], 'some': [18], 'related': [19], 'organic': [20, 59], 'moieties;': [21], 'then': [23], 'proceed': [24], 'to': [25, 50, 98], 'consider': [26], 'a': [27, 150, 165, 180], 'range': [28], 'alkyllithium': [30], 'complexes': [31], 'studied': [32], 'by': [33], 'DFT': [34], 'high-resolution': [37], 'X-ray': [38], 'neutron': [40], 'diffraction.': [41], 'Topological': [42], 'analysis': [43], 'charge': [46, 62, 120], 'is': [48, 95], 'used': [49], 'follow': [51], 'changes': [52], 'in': [53, 65, 132], 'electronic': [55], 'structure': [56], 'fragment.': [60], 'The': [61, 168], 'concentrations': [63], '(CCs)': [64], 'valence': [67], 'shell': [68], 'at': [69, 83, 122, 177], 'alpha': [71], 'beta': [73], 'atoms': [74], 'reveal': [75], 'faithfully': [76], 'delocalization': [78, 101, 154], 'lone': [81, 104], 'pair': [82, 105], 'Calpha': [85, 178], 'atom': [86], 'or': [87, 106], 'Li-C': [90, 108], 'bonding': [91, 109], 'electrons.': [92], 'Negative': [93], 'hyperconjugation': [94], 'thus': [96], 'shown': [97], 'arise': [99], 'from': [100], 'electrons': [110], 'over': [111], 'alkyl': [113], 'fragment,': [114], 'with': [115, 159], 'depletion': [116], 'metal-directed': [119], 'concentration': [121], 'Calpha,': [123], 'characteristic': [125], 'ellipticity': [126, 169], 'profiles': [127, 170], 'for': [128], 'bonds': [130], 'involved': [131], 'hyperconjugative': [133], 'delocalization.': [134], 'case': [137], 'so-called': [139], 'lithium': [140], 'agostic': [141, 161], 'complexes,': [142], 'show': [144, 189], 'that': [145], 'close': [146], 'Li.H': [147], 'contacts': [148], 'are': [149], 'consequence': [151], 'further': [156], 'secondary': [157], 'interactions,': [158, 162], 'Li.H-C': [160], 'playing': [163], 'only': [164], 'minor': [166], 'role.': [167], 'magnitude': [173], 'CCs': [176], 'provide': [179], 'quantitative': [181], 'measure': [182], 'extent': [185], 'delocalization,': [187], 'excellent': [190], 'agreement': [191], 'between': [192], 'experiment': [193], 'theory.': [195]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2030553189', 'counts_by_year': [{'year': 2022, 'cited_by_count': 4}, {'year': 2021, 'cited_by_count': 4}, {'year': 2020, 'cited_by_count': 3}, {'year': 2019, 'cited_by_count': 2}, {'year': 2018, 'cited_by_count': 3}, {'year': 2017, 'cited_by_count': 3}, {'year': 2016, 'cited_by_count': 5}, {'year': 2015, 'cited_by_count': 2}, {'year': 2014, 'cited_by_count': 7}, {'year': 2013, 'cited_by_count': 5}, {'year': 2012, 'cited_by_count': 7}], 'updated_date': '2024-09-25T02:38:05.306396', 'created_date': '2016-06-24'}