{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T09:08:32Z","timestamp":1789722512434,"version":"4.0.1"},"reference-count":39,"publisher":"AIP Publishing","issue":"8","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2006,8,28]]},"abstract":"<jats:p>A new kind of single-electron lithium bonding complexes H3C\u22efLiY (Y=H, F, OH, CN, NC, and CCH) was predicted and characterized in the present paper. Their geometries (C3v) with all real harmonic vibrational frequencies were obtained at the MP2\/aug-cc-pVTZ level. For each H3C\u22efLiY complex, single-electron Li bond is formed between the unpaired electron of CH3 radical and positively charged Li atom of LiY molecule. Due to the formation of the single-electron Li bond, the C\u2013H bonds of the CH3 radical bend opposite to the LiY molecule and the Li\u2013Y bond elongates. Abnormally, the three H3C\u22efLiY (Y=CN, NC, and CCH) complexes exhibit blueshifted Li\u2013Y stretching frequencies along with the elongated Li\u2013Y bonds. Natural bond orbital analyses suggest ca. 0.02 electron transfer from the methyl radical (CH3) to the LiY moiety. In the single occupied molecular orbitals of the H3C\u22efLiY complexes, it is also seen that the electron could of the CH3 radical approaches the Li atom. The single-electron Li bond energies are 5.20\u20136.94kcal\u2215mol for the H3C\u22efLiY complexes at the CCSD(T)\u2215aug-cc-pVDZ+BF (bond functions) level with counterpoise procedure. By comparisons with some related systems, it is concluded that the single-electron Li bonds are stronger than single-electron H bonds, and weaker than conventional Li bonds and \u03c0-Li bonds.<\/jats:p>","DOI":"10.1063\/1.2339020","type":"journal-article","created":{"date-parts":[[2006,8,30]],"date-time":"2006-08-30T22:11:26Z","timestamp":1156975886000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":76,"title":["Do single-electron lithium bonds exist? Prediction and characterization of the H3C\u22efLi\u2013Y (Y=H, F, OH, CN, NC, and CCH) complexes"],"prefix":"10.1063","volume":"125","author":[{"given":"Ying","family":"Li","sequence":"first","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Di","family":"Wu","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhi-Ru","family":"Li","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Chen","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chia-Chung","family":"Sun","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2006,8,29]]},"reference":[{"key":"2023080102242168600_c1","volume-title":"Hydrogen Bonding","year":"1997"},{"key":"2023080102242168600_c2","doi-asserted-by":"publisher","first-page":"1963","DOI":"10.1021\/cr000021b","volume":"101","year":"2001","journal-title":"Chem. 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