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

Abstract

Combined 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.
Author Krzysztof Durka (FC / DPC)
Krzysztof Durka,,
- Department Of Physical Chemistry
, Anna A. Hoser - [University of Warsaw (UW)]
Anna A. Hoser,,
-
- Uniwersytet Warszawski
, Radosław Kamiński - [University of Warsaw (UW)]
Radosław Kamiński,,
-
- Uniwersytet Warszawski
, Sergiusz Luliński (FC / DPC)
Sergiusz Luliński,,
- Department Of Physical Chemistry
, Janusz Serwatowski (FC / DPC)
Janusz Serwatowski,,
- Department Of Physical Chemistry
, Wiktor Koźmiński - [University of Warsaw (UW)]
Wiktor Koźmiński,,
-
- Uniwersytet Warszawski
, Krzysztof Woźniak - [University of Warsaw (UW)]
Krzysztof Woźniak,,
-
- Uniwersytet Warszawski
Journal seriesCrystal Growth and Design, ISSN 1528-7483, (A 40 pkt)
Issue year2011
Vol11
Pages1835-1845
Publication size in sheets0.5
ASJC Classification3104 Condensed Matter Physics; 2500 General Materials Science; 1600 General Chemistry
DOIDOI:10.1021/cg200032e
URL http://pubs.acs.org/doi/abs/10.1021/cg200032e
Internal identifier4192
Languageen angielski
Score (nominal)40
Score sourcejournalList
Publication indicators Scopus Citations = 23; WoS Citations = 19; Scopus SNIP (Source Normalised Impact per Paper): 2011 = 1.561; WoS Impact Factor: 2011 = 4.72 (2) - 2011=4.877 (5)
Citation count*7 (2014-12-11)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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