Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2562-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2562-4 | ||
| 245 | 0 | 0 | |a Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2 |h [Elektronische Daten] |c [Ponnadurai Ramasami, Thomas Ford] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio calculations |2 nationallicence | |
| 690 | 7 | |a Chalcogen-bonded complexes |2 nationallicence | |
| 690 | 7 | |a Interaction energies |2 nationallicence | |
| 690 | 7 | |a Molecular structures |2 nationallicence | |
| 690 | 7 | |a Vibrational spectra |2 nationallicence | |
| 700 | 1 | |a Ramasami |D Ponnadurai |u Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius |4 aut | |
| 700 | 1 | |a Ford |D Thomas |u School of Chemistry and Physics, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, 4000, Durban, South Africa |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2562-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2562-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ramasami |D Ponnadurai |u Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ford |D Thomas |u School of Chemistry and Physics, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, 4000, Durban, South Africa |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||