Repozytorium
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Kolekcje
Inne
Structure of isothiocyanic acid dimers. Theoretical and FTIR matrix isolation studies.
Autorzy
Rok wydania
2016
Czasopismo
Numer woluminu
652
Strony
46-49
DOI
10.1016/j.cplett.2016.04.031
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
A quantum mechanical study of the potential energy surface for the HNCS dimer is reported. The calculations were performed using DFT and ab initio MP2 methods. The most stable is a cyclic form with a double N–H⋯S interaction and the interaction energy in the range of 16.91–18.92 kJ mol−1. An open HNCS dimer bound by the N–H⋯N hydrogen bond is by ca 3.3–5.1 kJ mol−1 less stable. Experimental FTIR matrix isolation studies of HNCS/N2 system show that exclusively less stable open dimer is formed in solid nitrogen. Possible reasons for the observed discrepancy between theory and experiment are discussed.
Słowa kluczowe
HNCS dimer, hydrogen bonds, Interstellar, density functional theory, MP2
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2016.04.031
Strona internetowa wydawcy
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