{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T15:48:17Z","timestamp":1746114497446},"reference-count":68,"publisher":"Wiley","issue":"27","license":[{"start":{"date-parts":[[2019,6,27]],"date-time":"2019-06-27T00:00:00Z","timestamp":1561593600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2019,10,15]]},"abstract":"The gas\u2010phase\u2010optimized geometry of newly synthesized and characterized diorganotin(IV) 2\u2010chloridophenylacetohydroxamate complexes of composition [Me2<\/jats:sub>Sn(HL)2<\/jats:sub>] (I) and [n<\/jats:italic>\u2010Bu2<\/jats:sub>Sn(HL)2<\/jats:sub>] (II) (where KHL = potassium 2\u2010chloridophenylacetohydroxamate (2\u2010ClPhAHK); [Me2<\/jats:sub>Sn(2\u2010ClC6<\/jats:sub>H4<\/jats:sub>CH2<\/jats:sub>CONHO)2<\/jats:sub>] (I) and [n<\/jats:italic>\u2010Bu2<\/jats:sub>Sn(2\u2010ClC6<\/jats:sub>H4<\/jats:sub>CH2<\/jats:sub>CONHO)2<\/jats:sub>] (II) computed by B3LYP\/6\u2010311++G(d,p) method has shown these to be distorted octahedral. Bonding through carbonyl and hydroxamic oxygen atoms (O, O coordination) has been inferred from a comparison of computed important bond lengths (C\uf8feO, C\uf8ffN, and N\uf8ffO) of complexes with that of free ligand. The Sn\uf8ffO bond lengths in complexes are suggestive of weak coordinate (through carbonyl C\uf8feO) and strong covalent (through hydroxamic N\uf8ffO) bonding of the ligand. The magnitude of C\uf8ffSn\uf8ffC bond angles involving two methyl\/n<\/jats:italic>\u2010butyl groups is suggestive of cis\u2010conformation at tin metal. The thermodynamic parameters (G, H, S, E, Cv, and U) of complexes have been computed. From the energies of frontier molecular orbitals (HOMO\u2013LUMO), the reactivity descriptors, namely, ionization potential, electron affinity, chemical potential (\u03bc), hardness (\u03b7), softness (S), electronegativity (\u03c7), and electrophilicity index (\u03c9) have been calculated. The computed vibrational frequencies and 1<\/jats:sup>H NMR chemical shifts have substantiated the molecular structure of complexes. \u00a9 2019 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.26012","type":"journal-article","created":{"date-parts":[[2019,6,27]],"date-time":"2019-06-27T14:36:31Z","timestamp":1561646191000},"page":"2354-2363","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":260,"title":["DFT calculations on molecular structures, HOMO\u2013LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2\u2010chloridophenylacetohydroxamate complexes"],"prefix":"10.1002","volume":"40","author":[{"given":"VineetKumar","family":"Choudhary","sequence":"first","affiliation":[{"name":"Department of Chemistry Himachal Pradesh University Summer Hill, Shimla\u20105 India"}]},{"given":"ArvindKumar","family":"Bhatt","sequence":"additional","affiliation":[{"name":"Department of Biotechnology Himachal Pradesh University Summer Hill, Shimla\u20105 India"}]},{"given":"Dibyajit","family":"Dash","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sant Longowal Institute of Engineering & Technology Longowal Sangrur Punjab 148106 India"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-5410-6674","authenticated-orcid":false,"given":"Neeraj","family":"Sharma","sequence":"additional","affiliation":[{"name":"Department of Chemistry Himachal Pradesh University Summer Hill, Shimla\u20105 India"}]}],"member":"311","published-online":{"date-parts":[[2019,6,27]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1590\/S0103-50532003000600003"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-328X(95)05400-J"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2011.02.017"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-13185-1_2"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2013.05.033"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1080\/10426500490464050"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2007.12.010"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2007.08.001"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/b300466j"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo991251x"},{"key":"e_1_2_6_11_1","first-page":"191","volume":"36","author":"Senthilnithy R.","year":"2008","journal-title":"J. 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