caa a22 4500 60551349X CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2562-4 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2562-4 Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2 [Elektronische Daten] [Ponnadurai Ramasami, Thomas Ford] Recent ab initio investigations of some complexes formed between carbon dioxide and its analogues carbonyl sulfide, carbonyl selenide, carbon disulfide, and thiocarbonyl selenide and the common bases ammonia, water, phosphine, and hydrogen sulfide have revealed significant differences between the properties of those complexes bound through the oxygen atom of the electron acceptor and their counterparts in which the interaction takes place through a sulfur atom. In each case the interaction is weak, but the structures, interaction energies, and vibrational spectra of the complexes show some regular variations in behavior as the base and the acid are systematically changed. The adducts bound through sulfur present examples of the type of non-covalent interaction known as the chalcogen bond. In this paper we extend the range of electron acceptors to include carbon diselenide, and we explore the effects of substituting selenium for sulfur as the acceptor atom in the complexes of OCSe, SCSe, and CSe2. These adducts are also classified as chalcogen-bonded complexes, and have many features in common with the sulfur-bonded species, but also exhibit some noticeable differences between the two series. Springer-Verlag Berlin Heidelberg, 2015 Ab initio calculations nationallicence Chalcogen-bonded complexes nationallicence Interaction energies nationallicence Molecular structures nationallicence Vibrational spectra nationallicence Ramasami Ponnadurai Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius aut Ford Thomas School of Chemistry and Physics, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, 4000, Durban, South Africa aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2562-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2562-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ramasami Ponnadurai Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius aut NATIONALLICENCE 700 1- Ford Thomas School of Chemistry and Physics, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, 4000, Durban, South Africa aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894