{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T12:19:18Z","timestamp":1784809158362,"version":"3.55.0"},"reference-count":43,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2018,9,4]],"date-time":"2018-09-04T00:00:00Z","timestamp":1536019200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Geometries, equilibrium dissociation energies (De), and intermolecular stretching, quadratic force constants (k\u03c3) are presented for the complexes B\u22efCO2, B\u22efN2O, and B\u22efCS2, where B is one of the following Lewis bases: CO, HCCH, H2S, HCN, H2O, PH3, and NH3. The geometries and force constants were calculated at the CCSD(T)\/aug-cc-pVTZ level of theory, while generation of De employed the CCSD(T)\/CBS complete basis-set extrapolation. The non-covalent, intermolecular bond in the B\u22efCO2 complexes involves the interaction of the electrophilic region around the C atom of CO2 (as revealed by the molecular electrostatic surface potential (MESP) of CO2) with non-bonding or \u03c0-bonding electron pairs of B. The conclusions for the B\u22efN2O series are similar, but with small geometrical distortions that can be rationalized in terms of secondary interactions. The B\u22efCS2 series exhibits a different type of geometry that can be interpreted in terms of the interaction of the electrophilic region near one of the S atoms and centered on the C\u221e axis of CS2 (as revealed by the MESP) with the n-pairs or \u03c0-pairs of B. The tetrel, pnictogen, and chalcogen bonds so established in B\u22efCO2, B\u22efN2O, and B\u22efCS2, respectively, are rationalized in terms of some simple, electrostatically based rules previously enunciated for hydrogen- and halogen-bonded complexes, B\u22efHX and B\u22efXY. It is also shown that the dissociation energy De is directly proportional to the force constant k\u03c3, with a constant of proportionality identical within experimental error to that found previously for many B\u22efHX and B\u22efXY complexes.<\/jats:p>","DOI":"10.3390\/molecules23092250","type":"journal-article","created":{"date-parts":[[2018,9,5]],"date-time":"2018-09-05T03:08:55Z","timestamp":1536116935000},"page":"2250","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":53,"title":["An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6876-6211","authenticated-orcid":false,"given":"Ibon","family":"Alkorta","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica M\u00e9dica (IQM-CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3468-9865","authenticated-orcid":false,"given":"Anthony C.","family":"Legon","sequence":"additional","affiliation":[{"name":"School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2018,9,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1637","DOI":"10.1351\/PAC-REC-10-01-02","article-title":"Definition of the hydrogen bond (IUPAC Recommendations 2011)","volume":"83","author":"Arunan","year":"2011","journal-title":"Pure Appl. 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