화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.119, No.52, 13092-13100, 2015
Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid An Experimental and Theoretical QTAIM Analysis
We have quantified the inter- and intramolecular interactions in crystalline 2-nitrobenzoic acid from QTAIM analysis of the topology of the electron density distribution obtained from both a low temperature (20 K) X-ray diffraction experiment and from theoretical calculations. The covalent bonds have been characterized by the properties at their (3,-1) bond critical points; in particular the nature of the aromatic/nitro group C-N bond is discussed. All noncovalent bonds of the type O center dot center dot center dot H (both strong and weak), C center dot center dot center dot C, O center dot center dot center dot O, and O center dot center dot center dot C have also been characterized. Intermolecular interactions may be roughly divided into three types, the formation of a classical carboxylic acid hydrogen bonded dimer, an unusual ribbon of O center dot center dot center dot O interactions parallel to a, and a number of predominantly O center dot center dot center dot H interactions perpendicular to a. Integrated atomic charges (in particular for the acidic hydrogen, similar to+0.6) and the derived molecular dipole moment are reported.