Purushothaman, GayathriGayathriPurushothamanThiruvenkatam, VijayVijayThiruvenkatam2025-08-302025-08-302017-11-1510.1016/j.molstruc.2017.07.0462-s2.0-85025707357http://repository.iitgn.ac.in/handle/IITG2025/22354Oximes are building block of organic synthesis and they have wide range applications in laboratories, industries, and pharmaceutical as antidotes. Herein we report the crystal structures of oxime derivative Beta-p-Dimethylaminodeoxybenzionoxime (I) and o-Chloro-p-dimethylaminodeoxybenzion (II) the precursor molecule of o-Chloro-p-dimethylaminodeoxybenzionoxime and their intermolecular interactions studies through Hirshfeld surface & 2D-fingerprint plot analysis along with PIXELC and DFT calculations. The packing arrangements in I and II are driven by O–H⋯N and O–H⋯C interactions respectively. The O–H⋯N hydrogen bonding in I facilitates the formation of the dimer with the motif of R (²<inf>2</inf>(6)), whereas in II absence of oxime moiety ([dbnd]NOH) restricts the dimer formation. The 2D-fingerprint plot shows the close contacts for the intermolecular interactions in I & II. The PIXELC calculation of II suggests O–H⋯C contributes for intermolecular interaction that stabilizes the crystal packing with the total energy value of 60.4 kcal/mol. The DFT calculation using B3LYP with 6-311G (d, p) functional set for both the derivatives shows a small deviation in the benzene ring (I) and chlorobenzene ring (II) with the RMSD value of 0.5095 Å and 0.8472 Å respectively.falseDFT calculations | Hirshfeld surface | Oximes | PIXELC | [dbnd]NOH moietyArticle371-38015 November 20170arJournal0WOS:000409150300042