{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,15]],"date-time":"2025-12-15T13:48:43Z","timestamp":1765806523785,"version":"build-2065373602"},"reference-count":58,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2006,4,27]],"date-time":"2006-04-27T00:00:00Z","timestamp":1146096000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2006,6,23]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Ab initio calculations at the MP2 and CCSD(T) levels of theory disclose the conceivable existence of neutral complexes containing up to four helium atoms. These species are formally obtained by replacing the hydrogen atoms of parent molecules such as CH<jats:sub>4<\/jats:sub>, SiH<jats:sub>4<\/jats:sub>, NH<jats:sub>3<\/jats:sub>, PH<jats:sub>3<\/jats:sub>, H<jats:sub>2<\/jats:sub>O, H<jats:sub>2<\/jats:sub>S, C<jats:sub>2<\/jats:sub>H<jats:sub>2<\/jats:sub>, C<jats:sub>2<\/jats:sub>H<jats:sub>4<\/jats:sub>, and C<jats:sub>6<\/jats:sub>H<jats:sub>6<\/jats:sub> with \uf8ffNBeHe moieties, which behave as monovalent functional groups containing helium. The geometries and vibrational frequencies of these M(NBeHe)<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (<jats:italic>n<\/jats:italic>&gt;1; M=central moiety) polyhelium complexes have been investigated at the MP2(full)\/6\u201031G(d) level of theory, and their stability with respect to the loss of helium atom(s) has been evaluated by means of single\u2010point calculations at the CCSD(T)\/6\u2010311G(d,p) level of theory. Molecules such as H<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub>C(NBeHe)<jats:sub>4\u2212<jats:italic>n<\/jats:italic><\/jats:sub> and H<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub>Si(NBeHe)<jats:sub>4\u2212<jats:italic>n<\/jats:italic><\/jats:sub> (<jats:italic>n<\/jats:italic>=0\u20133), C<jats:sub>2<\/jats:sub>(NBeHe)<jats:sub>2<\/jats:sub>, and <jats:italic>ortho<\/jats:italic>\u2010, <jats:italic>meta<\/jats:italic>\u2010, and <jats:italic>para<\/jats:italic>\u2010C<jats:sub>6<\/jats:sub>H<jats:sub>4<\/jats:sub>(NBeHe)<jats:sub>2<\/jats:sub> were invariably characterized as energy minima, and were found to be stable with respect to the loss of helium atom(s) by approximately 4\u20135 kcal\u2009mol<jats:sup>\u22121<\/jats:sup>. On the other hand, species such as C<jats:sub>2<\/jats:sub>(NBeHe)<jats:sub>4<\/jats:sub> and C<jats:sub>6<\/jats:sub>(NBeHe)<jats:sub>6<\/jats:sub> were characterized as high\u2010order saddle points on the potential\u2010energy surface, and were unstable with respect to helium atom(s) loss owing to the bending motion of the \uf8ffNBeHe groups. The molecules containing N, P, O, or S as the central atom also showed a variable topology and include second\u2010order saddle points such as S(NBeHe)<jats:sub>2<\/jats:sub>, third\u2010order saddle points such as HN(NBeHe)<jats:sub>2<\/jats:sub>, but also minimum\u2010energy structures such as O(NBeHe)<jats:sub>2<\/jats:sub> and HP(NBeHe)<jats:sub>2<\/jats:sub>, which are also stable by approximately 5 kcal\u2009mol<jats:sup>\u22121<\/jats:sup> with respect to the helium atom(s) loss. These results suggest the conceivable existence of an, in principle, very large class of M(NBeHe)<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (<jats:italic>n<\/jats:italic>&gt;1) polyhelium complexes, whose stability may be substantially affected by the nature and the size of the central moiety M. Atoms\u2010in\u2010Molecules (AIM) calculations on selected species invariably suggest that, in our investigated M(NBeHe)<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (<jats:italic>n<\/jats:italic>&gt;1) compounds, the beryllium\u2013helium interaction is essentially electrostatic.<\/jats:p>","DOI":"10.1002\/chem.200600219","type":"journal-article","created":{"date-parts":[[2006,4,27]],"date-time":"2006-04-27T08:30:10Z","timestamp":1146126610000},"page":"5033-5042","source":"Crossref","is-referenced-by-count":39,"title":["Neutral Helium Compounds: Theoretical Evidence for a Large Class of Polynuclear Complexes"],"prefix":"10.1002","volume":"12","author":[{"given":"Stefano","family":"Borocci","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nicoletta","family":"Bronzolino","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Felice","family":"Grandinetti","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2006,6,16]]},"reference":[{"key":"e_1_2_6_1_2","first-page":"218","author":"Bartlett N.","year":"1962","journal-title":"Proc. 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