Repozytorium
Wyszukaj
Kolekcje
Inne
Symmetry-adapted perturbation theory study on interactions between small cycloalkanes.
Autorzy
Rok wydania
2015
Czasopismo
Numer woluminu
640
Strony
147-152
DOI
10.1016/j.cplett.2015.10.026
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Partitioning of interaction energy reveals factors involved in the build-up of supramolecular structures. It is known that in molecular crystals a sum of weaker forces can be as important as a single, stronger one. This study is devoted to the Symmetry-Adapted Perturbation Theory (SAPT) investigations on dimers of cyclopropane, cyclobutane, aziridine and oxirane. Angular variations of SAPT terms are discussed. For saturated cycloalkanes the dispersion term is found decisive for the dimer formation. Weak lone pair interactions in case of oxirane and aziridine have significant impact on the structure of dimers, and will decide on the structure of larger motifs.
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2015.10.026
Strona internetowa wydawcy
Podobne publikacje
Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr.
Panek Jarosław, Berski Sławomir
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
Krzemińska Agnieszka, Biczysko Małgorzata, Pernal Katarzyna, Hapka Michał