Author/Authors :
naveen, s. jain university - school of engg. technology - department of basic sciences, Bangalore, India , kumar, b. r. prashantha jss college of pharmacy - department of pharmaceutical chemistry, Mysuru, India , kumara, karthik university of mysore - department of studies in physics, Mysuru, India , kumar, santhosh birla institute of technology and science, hyderabad campus - department of pharmacy, India , nanjan, m. j. jss college of pharmacy - tifac core, Ootacamund, India , lokanath, n. k. university of mysore - department of studies in physics, Mysuru, India , zarrouk, abdelkader first mohammed university - faculty of science - lc2ame, Oujda, Morocco , warad, ismail an-najah national university - science college - department of chemistry, Nablus, Palestine
Abstract :
In the present work, an efficient method to dimerize the parahydroxybenzaldehyde using two carbon linker 1,2-dibromo ethane is reported. The synthetic scheme was optimized to get good yields and the product was purified to get good quality crystals. Further, the molecular structure was confirmed by single crystal X-ray diffraction studies. The 4,4 -(ethane-1,2-diylbis(oxy))dibenzoic acid crystallizes in the monoclinic crystal system, in C2/c space group with unit cell parameters, a = 16.233(6) Å, b = 11.448(4) Å, c = 7.920(3) Å, β = 115.597(13)° and Z = 4. The crystal structure of the title compound exhibits π···π and C—H···π interactions and contributes to the structural stability. Further, the DFT-structure optimization and Hirshfeld surface analysis were performed for the structure of the desired compound; fingerprint plot reveals the percentage contribution from each individual molecular contact, and it shows that the H···H interactions has the major contribution (30.8%).
Keywords :
Para hydroxybenzaldehyde , X , ray diffraction , Hirshfeld surface , DFT
