Polymorphism of a Model Arylboronic Azaester: Combined Experimental and Computational Studies
Krzysztof Durka , Anna A. Hoser , Radosław Kamiński , Sergiusz Luliński , Janusz Serwatowski , Wiktor Koźmiński , Krzysztof Woźniak
AbstractCombined 13C CP/MAS solid-state NMR, single-crystal X-ray diffraction and theoretical studies of two polymorphic structures of model arylboronic azaester [p-BrC6H5BO2(C2H4)2NBu] have been performed. The most striking differences between molecules are observed in Hirshfeld surfaces, fingerprint plots, and thermal-expansion tensor values. Calculated lattice energies suggest that form I is more stable than form II. This is reflected in the crystallization process kinetics and melting point temperatures.
|Journal series||Crystal Growth and Design, ISSN 1528-7483, (A 40 pkt)|
|Publication size in sheets||0.5|
|ASJC Classification||; ;|
|Publication indicators||= 23; = 19; : 2011 = 1.561; : 2011 = 4.72 (2) - 2011=4.877 (5)|
|Citation count*||7 (2014-12-11)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.