TY - JOUR A2 - Little, Daniel AU - Belaidi, Salah AU - Mellaoui, Malika PY - 2011 DA - 2011/09/12 TI - Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods SP - 254064 VL - 2011 AB - The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives. SN - 2090-200X UR - https://doi.org/10.1155/2011/254064 DO - 10.1155/2011/254064 JF - Organic Chemistry International PB - Hindawi Publishing Corporation KW - ER -